N-[4-(Trifluoromethoxy)phenyl]tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexane]-5'-carboxamide (non-preferred name)

ChemSpider ID: 2784651
Molecular Formula: C₂₅H₃₀F₃NO₇
Average mass: 513.503418 Da
Monoisotopic mass: 513.197449 Da
Systematic name

N-[4-(Trifluoromethoxy)phenyl]tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexane]-5'-carboxamide (non-preferred name)
SMILES and InChIs

SMILES:

FC(F)(F)Oc1ccc(cc1)NC(=O)C3OC5OC6(OC5C2OC4(OC23)CCCCC4)CCCCC6 Copied

Std. InChI:

InChI=1S/C25H30F3NO7/c26-25(27,28)32-16-9-7-15(8-10-16)29-21(30)19-17-18(34-23(33-17)11-3-1-4-12-23)20-22(31-19)36-24(35-20)13-5-2-6-14-24/h7-10,17-20,22H,1-6,11-14H2,(H,29,30) Copied

Std. InChIKey:

IWTFCEBIYMRCOU-UHFFFAOYSA-N Copied
Cite this record
CSID:2784651, http://www.chemspider.com/Chemical-Structure.2784651.html (accessed 07:27, May 25, 2013) Copied

Names and Identifiers

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

ACD/LogP:	7.73	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	7.73	ACD/LogD (pH 7.4):	7.73
ACD/BCF (pH 5.5):	441568.00	ACD/BCF (pH 7.4):	441553.90
ACD/KOC (pH 5.5):	382174.00	ACD/KOC (pH 7.4):	382161.80
#H bond acceptors:	8	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	84.48 Å²
Index of Refraction:	1.565	Molar Refractivity:	119.009 cm³
Molar Volume:	365.396 cm³	Polarizability:	47.179 10^-24cm³
Surface Tension:	51.1790008544922 dyne/cm	Density:	1.405 g/cm³
Flash Point:	333.74 °C	Enthalpy of Vaporization:	92.96 kJ/mol
Boiling Point:	628.227 °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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Pharmacological Links

SimBioSys LASSO

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

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N-[4-(Trifluoromethoxy)phenyl]tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexane]-5'-carboxamide (non-preferred name)

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SimBioSys LASSO

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N-[4-(Trifluoromethoxy)phenyl]tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexane]-5'-carboxamide (non-preferred name)

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