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

C27H20ClF3N4O — CID 143704582

IUPAC2-chloro-4-[[(3S)-1-(3-cyanobenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CC[C@H](N(Cc3ccccc3C(F)(F)F)c3ccc(C#N)c(Cl)c3)C2)c1
InChIInChI=1S/C27H20ClF3N4O/c28-25-13-22(9-8-20(25)15-33)35(16-21-5-1-2-7-24(21)27(29,30)31)23-10-11-34(17-23)26(36)19-6-3-4-18(12-19)14-32/h1-9,12-13,23H,10-11,16-17H2/t23-/m0/s1
InChIKeyPACBWPLKDGEUIO-QHCPKHFHSA-N
MW508.93 g/mol
LogP6.02
Rot. Bonds5

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

2-chloro-4-[[(3S)-1-(3-cyanobenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile (PubChem CID 143704582) has the molecular formula C27H20ClF3N4O and a molecular weight of 508.93 g/mol. Its IUPAC name is 2-chloro-4-[[(3S)-1-(3-cyanobenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(3S)-1-(3-cyanobenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
PubChem CID143704582
Molecular FormulaC27H20ClF3N4O
Molecular Weight508.93 g/mol
Exact Mass508.13
IUPAC Name2-chloro-4-[[(3S)-1-(3-cyanobenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CC[C@H](N(Cc3ccccc3C(F)(F)F)c3ccc(C#N)c(Cl)c3)C2)c1
InChIInChI=1S/C27H20ClF3N4O/c28-25-13-22(9-8-20(25)15-33)35(16-21-5-1-2-7-24(21)27(29,30)31)23-10-11-34(17-23)26(36)19-6-3-4-18(12-19)14-32/h1-9,12-13,23H,10-11,16-17H2/t23-/m0/s1
InChIKeyPACBWPLKDGEUIO-QHCPKHFHSA-N
XLogP6.02
TPSA71.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.93
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[[(3S)-1-(4-fluoro-3-methoxybenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 71091648
2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 68802707
2-chloro-4-[[(3S)-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 143704233
3-[[(3S)-3-[3-chloro-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]methyl]benzoic acid
CID 59454865
2-chloro-4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 46224644
2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile
CID 143704146
2-chloro-4-[[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 71091653
4-[[(3S)-1-butylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-chlorobenzonitrile
CID 46224623
2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 91550318
2-chloro-4-[cyclohexylmethyl-[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 143704005
2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 143704314
4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 86644667

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3S)-1-(3-cyanobenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(3S)-1-(3-cyanobenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile (CID 143704582) is 2-chloro-4-[[(3S)-1-(3-cyanobenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(3S)-1-(3-cyanobenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(3S)-1-(3-cyanobenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile is N#Cc1cccc(C(=O)N2CC[C@H](N(Cc3ccccc3C(F)(F)F)c3ccc(C#N)c(Cl)c3)C2)c1.
What is the InChIKey of 2-chloro-4-[[(3S)-1-(3-cyanobenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The InChIKey is PACBWPLKDGEUIO-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H20ClF3N4O/c28-25-13-22(9-8-20(25)15-33)35(16-21-5-1-2-7-24(21)27(29,30)31)23-10-11-34(17-23)26(36)19-6-3-4-18(12-19)14-32/h1-9,12-13,23H,10-11,16-17H2/t23-/m0/s1.
What are the key properties of 2-chloro-4-[[(3S)-1-(3-cyanobenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
2-chloro-4-[[(3S)-1-(3-cyanobenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile has a molecular weight of 508.93 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3S)-1-(3-cyanobenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile is sourced from PubChem (CID 143704582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).