2-chloro-4-[[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile

C26H26ClF4N3O — CID 71091653

IUPAC2-chloro-4-[[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(F)cc2C(F)(F)F)[C@H]2CCN(C(=O)C3CCCCC3)C2)cc1Cl
InChIInChI=1S/C26H26ClF4N3O/c27-24-13-21(9-7-18(24)14-32)34(15-19-6-8-20(28)12-23(19)26(29,30)31)22-10-11-33(16-22)25(35)17-4-2-1-3-5-17/h6-9,12-13,17,22H,1-5,10-11,15-16H2/t22-/m0/s1
InChIKeyFLWSEIBQDSJHBL-QFIPXVFZSA-N
MW507.96 g/mol
LogP6.56
Rot. Bonds5

About 2-chloro-4-[[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile

2-chloro-4-[[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile (PubChem CID 71091653) has the molecular formula C26H26ClF4N3O and a molecular weight of 507.96 g/mol. Its IUPAC name is 2-chloro-4-[[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
PubChem CID71091653
Molecular FormulaC26H26ClF4N3O
Molecular Weight507.96 g/mol
Exact Mass507.17
IUPAC Name2-chloro-4-[[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(F)cc2C(F)(F)F)[C@H]2CCN(C(=O)C3CCCCC3)C2)cc1Cl
InChIInChI=1S/C26H26ClF4N3O/c27-24-13-21(9-7-18(24)14-32)34(15-19-6-8-20(28)12-23(19)26(29,30)31)22-10-11-33(16-22)25(35)17-4-2-1-3-5-17/h6-9,12-13,17,22H,1-5,10-11,15-16H2/t22-/m0/s1
InChIKeyFLWSEIBQDSJHBL-QFIPXVFZSA-N
XLogP6.56
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.96
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-2-iodobenzonitrile
CID 71091645
2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 143704314
2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 68802707
2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 68802608
2-chloro-4-[[(3S)-1-(3-cyanobenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 143704582
2-chloro-4-[[(3S)-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 143704233
2-chloro-4-[[(3S)-1-(4-fluoro-3-methoxybenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 71091648
2-chloro-4-[cyclohexylmethyl-[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 143704005
2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 59516232
2-chloro-4-methylbenzonitrile;cyclopentyl-[(3S)-3-methylpyrrolidin-1-yl]methanone;1-ethyl-2,4-difluorobenzene
CID 143704228
(3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid
CID 68802581
2-chloro-4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 46224644

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile (CID 71091653) is 2-chloro-4-[[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile is N#Cc1ccc(N(Cc2ccc(F)cc2C(F)(F)F)[C@H]2CCN(C(=O)C3CCCCC3)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The InChIKey is FLWSEIBQDSJHBL-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26ClF4N3O/c27-24-13-21(9-7-18(24)14-32)34(15-19-6-8-20(28)12-23(19)26(29,30)31)22-10-11-33(16-22)25(35)17-4-2-1-3-5-17/h6-9,12-13,17,22H,1-5,10-11,15-16H2/t22-/m0/s1.
What are the key properties of 2-chloro-4-[[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
2-chloro-4-[[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile has a molecular weight of 507.96 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile is sourced from PubChem (CID 71091653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).