2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile

C19H17ClFN3O — CID 45272826

IUPAC2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile
SMILESCN1C[C@@H](N(Cc2ccccc2F)c2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C19H17ClFN3O/c1-23-12-16(9-19(23)25)24(11-14-4-2-3-5-18(14)21)15-7-6-13(10-22)17(20)8-15/h2-8,16H,9,11-12H2,1H3/t16-/m0/s1
InChIKeyXAYOEIVNFJSYCT-INIZCTEOSA-N
MW357.82 g/mol
LogP3.59
Rot. Bonds4

About 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile (PubChem CID 45272826) has the molecular formula C19H17ClFN3O and a molecular weight of 357.82 g/mol. Its IUPAC name is 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile
PubChem CID45272826
Molecular FormulaC19H17ClFN3O
Molecular Weight357.82 g/mol
Exact Mass357.10
IUPAC Name2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile
SMILESCN1C[C@@H](N(Cc2ccccc2F)c2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C19H17ClFN3O/c1-23-12-16(9-19(23)25)24(11-14-4-2-3-5-18(14)21)15-7-6-13(10-22)17(20)8-15/h2-8,16H,9,11-12H2,1H3/t16-/m0/s1
InChIKeyXAYOEIVNFJSYCT-INIZCTEOSA-N
XLogP3.59
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile (CID 45272826) is 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile is CN1C[C@@H](N(Cc2ccccc2F)c2ccc(C#N)c(Cl)c2)CC1=O.
What is the InChIKey of 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is XAYOEIVNFJSYCT-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17ClFN3O/c1-23-12-16(9-19(23)25)24(11-14-4-2-3-5-18(14)21)15-7-6-13(10-22)17(20)8-15/h2-8,16H,9,11-12H2,1H3/t16-/m0/s1.
What are the key properties of 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 357.82 g/mol, XLogP of 3.59, 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-fluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 45272826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).