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

C22H21ClF3N3O — CID 46224670

IUPAC2-chloro-4-[[(3S)-1-propanoylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
SMILESCCC(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C22H21ClF3N3O/c1-2-21(30)28-10-9-18(14-28)29(17-8-7-15(12-27)20(23)11-17)13-16-5-3-4-6-19(16)22(24,25)26/h3-8,11,18H,2,9-10,13-14H2,1H3/t18-/m0/s1
InChIKeyFRPRDXYTPMUZFL-SFHVURJKSA-N
MW435.88 g/mol
LogP5.25
Rot. Bonds5

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

2-chloro-4-[[(3S)-1-propanoylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile (PubChem CID 46224670) has the molecular formula C22H21ClF3N3O and a molecular weight of 435.88 g/mol. Its IUPAC name is 2-chloro-4-[[(3S)-1-propanoylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(3S)-1-propanoylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
PubChem CID46224670
Molecular FormulaC22H21ClF3N3O
Molecular Weight435.88 g/mol
Exact Mass435.13
IUPAC Name2-chloro-4-[[(3S)-1-propanoylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
SMILESCCC(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C22H21ClF3N3O/c1-2-21(30)28-10-9-18(14-28)29(17-8-7-15(12-27)20(23)11-17)13-16-5-3-4-6-19(16)22(24,25)26/h3-8,11,18H,2,9-10,13-14H2,1H3/t18-/m0/s1
InChIKeyFRPRDXYTPMUZFL-SFHVURJKSA-N
XLogP5.25
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.88
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-{[(3S)-1-methylpyrrolidin-3-yl][2-(trifluoromethyl)benzyl]amino}benzonitrile
CID 16661702
(S)-2-chloro-4-((2-chlorobenzyl)(1-isopropyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 44517777
(S)-2-chloro-4-((2-chloro-5-fluorobenzyl)(1-ethyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 44517778
(S)-2-chloro-4-((2,5-dichlorobenzyl)(1-ethyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 45269462
(S)-2-chloro-4-((2-chlorobenzyl)(1-methyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 45271113
(S)-2-chloro-4-((1-ethyl-5-oxopyrrolidin-3-yl)(2-methylbenzyl)amino)benzonitrile
CID 45272011
2-((2-chlorobenzyl)(3-chloro-4-cyanophenyl)amino)-N,N-dimethylpropanamide
CID 45272341
(S)-methyl 3-((3-chloro-4-cyanophenyl)(2-chlorobenzyl)amino)pyrrolidine-1-carboxylate
CID 46224692
(S)-4-((2-bromobenzyl)(1-propionylpyrrolidin-3-yl)amino)-2-chlorobenzonitrile
CID 46224706
(S)-methyl 3-((3-chloro-4-cyanophenyl)(2,3-difluorobenzyl)amino)pyrrolidine-1-carboxylate
CID 24990122
2-chloro-4-(((S)-1-((S)-2-hydroxypropanoyl)pyrrolidin-3-yl)(2-(trifluoromethyl)benzyl)amino)benzonitrile
CID 24990485
2-chloro-4-((5-fluoro-2-methylbenzyl)((S)-1-((S)-2-hydroxypropanoyl)pyrrolidin-3-yl)amino)benzonitrile
CID 24990837

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3S)-1-propanoylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(3S)-1-propanoylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile (CID 46224670) is 2-chloro-4-[[(3S)-1-propanoylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(3S)-1-propanoylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(3S)-1-propanoylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile is CCC(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[[(3S)-1-propanoylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The InChIKey is FRPRDXYTPMUZFL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21ClF3N3O/c1-2-21(30)28-10-9-18(14-28)29(17-8-7-15(12-27)20(23)11-17)13-16-5-3-4-6-19(16)22(24,25)26/h3-8,11,18H,2,9-10,13-14H2,1H3/t18-/m0/s1.
What are the key properties of 2-chloro-4-[[(3S)-1-propanoylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
2-chloro-4-[[(3S)-1-propanoylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile has a molecular weight of 435.88 g/mol, XLogP of 5.25, 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-propanoylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile is sourced from PubChem (CID 46224670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).