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

C20H19ClF3N3 — CID 45269449

IUPAC2-chloro-4-[[(3R)-1-methylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
SMILESCN1CC[C@@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C20H19ClF3N3/c1-26-9-8-17(13-26)27(16-7-6-14(11-25)19(21)10-16)12-15-4-2-3-5-18(15)20(22,23)24/h2-7,10,17H,8-9,12-13H2,1H3/t17-/m1/s1
InChIKeyHMOAZJHSXXENHE-QGZVFWFLSA-N
MW393.84 g/mol
LogP4.94
Rot. Bonds4

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

2-chloro-4-[[(3R)-1-methylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile (PubChem CID 45269449) has the molecular formula C20H19ClF3N3 and a molecular weight of 393.84 g/mol. Its IUPAC name is 2-chloro-4-[[(3R)-1-methylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(3R)-1-methylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
PubChem CID45269449
Molecular FormulaC20H19ClF3N3
Molecular Weight393.84 g/mol
Exact Mass393.12
IUPAC Name2-chloro-4-[[(3R)-1-methylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
SMILESCN1CC[C@@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C20H19ClF3N3/c1-26-9-8-17(13-26)27(16-7-6-14(11-25)19(21)10-16)12-15-4-2-3-5-18(15)20(22,23)24/h2-7,10,17H,8-9,12-13H2,1H3/t17-/m1/s1
InChIKeyHMOAZJHSXXENHE-QGZVFWFLSA-N
XLogP4.94
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.84
LogP ≤ 54.94
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
2-Chloro-4-{(2-Methylbenzyl)[(3s)-1-(Methylsulfonyl)pyrrolidin-3-Yl]amino}benzonitrile
CID 16661548
(S)-2-chloro-4-((2-chlorobenzyl)(1-(methylsulfonyl)pyrrolidin-3-yl)amino)benzonitrile
CID 16661549
(S)-2-chloro-4-((1-ethyl-5-oxopyrrolidin-3-yl)(2-methylbenzyl)amino)benzonitrile
CID 45272011
(S)-methyl 3-((3-chloro-4-cyanophenyl)(2-chlorobenzyl)amino)pyrrolidine-1-carboxylate
CID 46224692
(S)-methyl 3-((3-chloro-4-cyanophenyl)(2-chlorobenzyl)amino)pyrrolidine-1-carboxylate
CID 46224692
(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-((1-methyl-5-oxopyrrolidin-3-yl)(2-(trifluoromethyl)benzyl)amino)benzonitrile
CID 45269455
(S)-4-(butyl(1-methylpyrrolidin-3-yl)amino)-2-chlorobenzonitrile
CID 45269477

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3R)-1-methylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(3R)-1-methylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile (CID 45269449) is 2-chloro-4-[[(3R)-1-methylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(3R)-1-methylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(3R)-1-methylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile is CN1CC[C@@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[[(3R)-1-methylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The InChIKey is HMOAZJHSXXENHE-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19ClF3N3/c1-26-9-8-17(13-26)27(16-7-6-14(11-25)19(21)10-16)12-15-4-2-3-5-18(15)20(22,23)24/h2-7,10,17H,8-9,12-13H2,1H3/t17-/m1/s1.
What are the key properties of 2-chloro-4-[[(3R)-1-methylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
2-chloro-4-[[(3R)-1-methylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile has a molecular weight of 393.84 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3R)-1-methylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile is sourced from PubChem (CID 45269449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).