2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile

C21H18ClF4N3O — CID 59516232

IUPAC2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
SMILESCCN1C[C@@H](N(Cc2cc(F)ccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C21H18ClF4N3O/c1-2-28-12-17(9-20(28)30)29(16-5-3-13(10-27)19(22)8-16)11-14-7-15(23)4-6-18(14)21(24,25)26/h3-8,17H,2,9,11-12H2,1H3/t17-/m0/s1
InChIKeyPHNOHVYHGHHKKA-KRWDZBQOSA-N
MW439.84 g/mol
LogP5.00
Rot. Bonds5

About 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile

2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile (PubChem CID 59516232) has the molecular formula C21H18ClF4N3O and a molecular weight of 439.84 g/mol. Its IUPAC name is 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
PubChem CID59516232
Molecular FormulaC21H18ClF4N3O
Molecular Weight439.84 g/mol
Exact Mass439.11
IUPAC Name2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
SMILESCCN1C[C@@H](N(Cc2cc(F)ccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C21H18ClF4N3O/c1-2-28-12-17(9-20(28)30)29(16-5-3-13(10-27)19(22)8-16)11-14-7-15(23)4-6-18(14)21(24,25)26/h3-8,17H,2,9,11-12H2,1H3/t17-/m0/s1
InChIKeyPHNOHVYHGHHKKA-KRWDZBQOSA-N
XLogP5.00
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.84
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile (CID 59516232) is 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile is CCN1C[C@@H](N(Cc2cc(F)ccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)CC1=O.
What is the InChIKey of 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The InChIKey is PHNOHVYHGHHKKA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18ClF4N3O/c1-2-28-12-17(9-20(28)30)29(16-5-3-13(10-27)19(22)8-16)11-14-7-15(23)4-6-18(14)21(24,25)26/h3-8,17H,2,9,11-12H2,1H3/t17-/m0/s1.
What are the key properties of 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile has a molecular weight of 439.84 g/mol, XLogP of 5.00, 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-ethyl-5-oxopyrrolidin-3-yl]-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile is sourced from PubChem (CID 59516232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).