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

C20H18ClF4N3 — CID 59454788

IUPAC2-chloro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
SMILESCN1CC[C@H](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/t16-/m0/s1
InChIKeyJPTGHGFIXWRABY-INIZCTEOSA-N
MW411.83 g/mol
LogP5.08
Rot. Bonds4

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

2-chloro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile (PubChem CID 59454788) 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-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
PubChem CID59454788
Molecular FormulaC20H18ClF4N3
Molecular Weight411.83 g/mol
Exact Mass411.11
IUPAC Name2-chloro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
SMILESCN1CC[C@H](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/t16-/m0/s1
InChIKeyJPTGHGFIXWRABY-INIZCTEOSA-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

CID 16661549
CID 16661549
CID 16661702
CID 16661702
CID 44517750
CID 44517750
CID 44517778
CID 44517778
CID 16661701
CID 16661701
CID 24990122
CID 24990122
CID 44517745
CID 44517745
CID 45267757
CID 45267757
CID 45268600
CID 45268600
CID 45269477
CID 45269477
CID 45270312
CID 45270312
CID 45271119
CID 45271119

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile (CID 59454788) is 2-chloro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile is CN1CC[C@H](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-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is JPTGHGFIXWRABY-INIZCTEOSA-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/t16-/m0/s1.
What are the key properties of 2-chloro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3S)-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-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 59454788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).