2-[(3-{[3,5-Bis(trifluoromethyl)benzyl]oxy}-2-phenyl-1-piperidinyl)methyl]pyrazine

ChemSpider ID: 14178899
Molecular Formula: C₂₅H₂₃F₆N₃O
Monoisotopic mass: 495.17453 Da
Systematic name

2-[(3-{[3,5-Bis(trifluoromethyl)benzyl]oxy}-2-phenyl-1-piperidinyl)methyl]pyrazine
SMILES and InChIs

SMILES:

FC(F)(F)c1cc(cc(c1)C(F)(F)F)COC3CCCN(Cc2nccnc2)C3c4ccccc4 Copied

Std. InChI:

InChI=1S/C25H23F6N3O/c26-24(27,28)19-11-17(12-20(13-19)25(29,30)31)16-35-22-7-4-10-34(15-21-14-32-8-9-33-21)23(22)18-5-2-1-3-6-18/h1-3,5-6,8-9,11-14,22-23H,4,7,10,15-16H2 Copied

Std. InChIKey:

XXFWFTYVCMKLNC-UHFFFAOYSA-N Copied

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

ACD/LogP:	4.495	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.58	ACD/LogD (pH 7.4):	4.46
ACD/BCF (pH 5.5):	186.58	ACD/BCF (pH 7.4):	1406.05
ACD/KOC (pH 5.5):	807.23	ACD/KOC (pH 7.4):	6083.21
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	6	Polar Surface Area:	38.25 Å²
Index of Refraction:	1.555	Molar Refractivity:	117.704 cm³
Molar Volume:	366.319 cm³	Polarizability:	46.661 10^-24cm³
Surface Tension:	47.1629981994629 dyne/cm	Density:	1.353 g/cm³
Flash Point:	241.633 °C	Enthalpy of Vaporization:	73.954 kJ/mol
Boiling Point:	475.929 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Spectra

CIFs

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SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.29
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.05
Kinases	EGFr, epidermal growth factor receptor	1m17	0.04
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Serine Proteases	Thrombin	1ba8	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00

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2-[(3-{[3,5-Bis(trifluoromethyl)benzyl]oxy}-2-phenyl-1-piperidinyl)methyl]pyrazine

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Std. InChI:

Std. InChIKey:

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2-[(3-{[3,5-Bis(trifluoromethyl)benzyl]oxy}-2-phenyl-1-piperidinyl)methyl]pyrazine

SMILES:

Std. InChI:

Std. InChIKey:

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Properties

Spectra

CIFs

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Pharmacological Links

SimBioSys LASSO

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