N-[3-Cyano-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide

ChemSpider ID: 3646936
Molecular Formula: C₂₂H₁₈F₁₆N₂OS
Average mass: 662.430603 Da
Monoisotopic mass: 662.08844 Da
Systematic name

N-[3-Cyano-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
SMILES and InChIs

SMILES:

FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1sc2c(c1C#N)CCC(C2)C(C)(C)C Copied

Std. InChI:

InChI=1S/C22H18F16N2OS/c1-15(2,3)8-4-5-9-10(7-39)12(42-11(9)6-8)40-14(41)17(27,28)19(31,32)21(35,36)22(37,38)20(33,34)18(29,30)16(25,26)13(23)24/h8,13H,4-6H2,1-3H3,(H,40,41) Copied

Std. InChIKey:

IFGAFEIRXIWHEO-UHFFFAOYSA-N Copied
Cite this record
CSID:3646936, http://www.chemspider.com/Chemical-Structure.3646936.html (accessed 18:10, May 18, 2013) Copied

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Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	10.646	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	10.65	ACD/LogD (pH 7.4):	10.64
ACD/BCF (pH 5.5):	1000000.00	ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 5.5):	10000000.00	ACD/KOC (pH 7.4):	10000000.00
#H bond acceptors:	3	#H bond donors:	1
#Freely Rotating Bonds:	10	Polar Surface Area:	81.13 Å²
Index of Refraction:	1.428	Molar Refractivity:	111.82 cm³
Molar Volume:	435.064 cm³	Polarizability:	44.329 10^-24cm³
Surface Tension:	31.4330005645752 dyne/cm	Density:	1.523 g/cm³
Flash Point:	254.556 °C	Enthalpy of Vaporization:	76.524 kJ/mol
Boiling Point:	497.296 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Spectra

CIFs

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Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
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Drugs or Compounds in Development	Imaging Agents
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Substance Vendors	Theoretical Properties
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Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.89
Kinases	EGFr, epidermal growth factor receptor	1m17	0.84
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.44
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.28
Serine Proteases	FXa, factor Xa	1f0r	0.05
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.04
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.02
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.02
Kinases	HSP90, human heat shock protein 90	1uy6	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	ALR2, aldose reductase	1ah3	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00

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N-[3-Cyano-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide

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Std. InChIKey:

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SimBioSys LASSO

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N-[3-Cyano-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide

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