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

C20H18ClF4N3 — CID 71187637

IUPAC2-chloro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile
SMILESCN1CCC(N(Cc2cccc(C(F)(F)F)c2F)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C20H18ClF4N3/c1-27-8-7-16(12-27)28(15-6-5-13(10-26)18(21)9-15)11-14-3-2-4-17(19(14)22)20(23,24)25/h2-6,9,16H,7-8,11-12H2,1H3
InChIKeyJPTGHGFIXWRABY-UHFFFAOYSA-N
MW411.83 g/mol
LogP5.08
Rot. Bonds4

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

2-chloro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile (PubChem CID 71187637) has the molecular formula C20H18ClF4N3 and a molecular weight of 411.83 g/mol. Its IUPAC name is 2-chloro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile
PubChem CID71187637
Molecular FormulaC20H18ClF4N3
Molecular Weight411.83 g/mol
Exact Mass411.11
IUPAC Name2-chloro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile
SMILESCN1CCC(N(Cc2cccc(C(F)(F)F)c2F)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C20H18ClF4N3/c1-27-8-7-16(12-27)28(15-6-5-13(10-26)18(21)9-15)11-14-3-2-4-17(19(14)22)20(23,24)25/h2-6,9,16H,7-8,11-12H2,1H3
InChIKeyJPTGHGFIXWRABY-UHFFFAOYSA-N
XLogP5.08
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.83
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-2-chloro-4-((2-chlorobenzyl)(1-(methylsulfonyl)pyrrolidin-3-yl)amino)benzonitrile
CID 16661549
2-chloro-4-{[(3S)-1-methylpyrrolidin-3-yl][2-(trifluoromethyl)benzyl]amino}benzonitrile
CID 16661702
(S)-2-chloro-4-((2-chlorobenzyl)(1-(cyanomethyl)pyrrolidin-3-yl)amino)benzonitrile
CID 44517750
(S)-2-chloro-4-((2-chloro-5-fluorobenzyl)(1-ethyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 44517778
(S)-2-chloro-4-((2-fluorobenzyl)(1-(methylsulfonyl)pyrrolidin-3-yl)amino)benzonitrile
CID 16661701
(S)-methyl 3-((3-chloro-4-cyanophenyl)(2,3-difluorobenzyl)amino)pyrrolidine-1-carboxylate
CID 24990122
(S)-2-chloro-4-((2-chlorobenzyl)(1-methylpyrrolidin-3-yl)amino)benzonitrile
CID 44517745
(S)-2-chloro-4-((2-chlorobenzyl)(1-(2-methoxyethyl)pyrrolidin-3-yl)amino)benzonitrile
CID 45267757
(S)-2-chloro-4-((2,4-difluorobenzyl)(1-methyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 45268600
(S)-4-(butyl(1-methylpyrrolidin-3-yl)amino)-2-chlorobenzonitrile
CID 45269477
(S)-2-chloro-4-((cyclohexylmethyl)(1-methylpyrrolidin-3-yl)amino)benzonitrile
CID 45270312
(S)-2-chloro-4-((2,3-difluorobenzyl)(1-methyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 45271119

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile (CID 71187637) is 2-chloro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile is CN1CCC(N(Cc2cccc(C(F)(F)F)c2F)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile?
The InChIKey is JPTGHGFIXWRABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF4N3/c1-27-8-7-16(12-27)28(15-6-5-13(10-26)18(21)9-15)11-14-3-2-4-17(19(14)22)20(23,24)25/h2-6,9,16H,7-8,11-12H2,1H3.
What are the key properties of 2-chloro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile?
2-chloro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile has a molecular weight of 411.83 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile is sourced from PubChem (CID 71187637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).