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

C20H20ClF4N3 — CID 71187643

IUPAC2-chloro-4-[[3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
SMILESCN1CC[C@H](N(CC2=C(C(F)(F)F)C(F)=CCC2)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C20H20ClF4N3/c1-27-8-7-16(12-27)28(15-6-5-13(10-26)17(21)9-15)11-14-3-2-4-18(22)19(14)20(23,24)25/h4-6,9,16H,2-3,7-8,11-12H2,1H3/t16-/m0/s1
InChIKeyJYXNCVPBFKKEBI-INIZCTEOSA-N
MW413.85 g/mol
LogP5.23
Rot. Bonds4

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

2-chloro-4-[[3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile (PubChem CID 71187643) has the molecular formula C20H20ClF4N3 and a molecular weight of 413.85 g/mol. Its IUPAC name is 2-chloro-4-[[3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
PubChem CID71187643
Molecular FormulaC20H20ClF4N3
Molecular Weight413.85 g/mol
Exact Mass413.13
IUPAC Name2-chloro-4-[[3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
SMILESCN1CC[C@H](N(CC2=C(C(F)(F)F)C(F)=CCC2)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C20H20ClF4N3/c1-27-8-7-16(12-27)28(15-6-5-13(10-26)17(21)9-15)11-14-3-2-4-18(22)19(14)20(23,24)25/h4-6,9,16H,2-3,7-8,11-12H2,1H3/t16-/m0/s1
InChIKeyJYXNCVPBFKKEBI-INIZCTEOSA-N
XLogP5.23
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.85
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile (CID 71187643) is 2-chloro-4-[[3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile is CN1CC[C@H](N(CC2=C(C(F)(F)F)C(F)=CCC2)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[[3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is JYXNCVPBFKKEBI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20ClF4N3/c1-27-8-7-16(12-27)28(15-6-5-13(10-26)17(21)9-15)11-14-3-2-4-18(22)19(14)20(23,24)25/h4-6,9,16H,2-3,7-8,11-12H2,1H3/t16-/m0/s1.
What are the key properties of 2-chloro-4-[[3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[[3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 413.85 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 71187643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).