3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-5-pyrrolidin-1-yl-1-pyridinyl]methyl]benzonitrile

C24H19ClF3N3O — CID 134565226

IUPAC3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-5-pyrrolidin-1-yl-1-pyridinyl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cc(N3CCCC3)c(=O)cc2-c2cccc(C(F)(F)F)c2Cl)c1
InChIInChI=1S/C24H19ClF3N3O/c25-23-18(7-4-8-19(23)24(26,27)28)20-12-22(32)21(30-9-1-2-10-30)15-31(20)14-17-6-3-5-16(11-17)13-29/h3-8,11-12,15H,1-2,9-10,14H2
InChIKeyKGERDACXSQVMRR-UHFFFAOYSA-N
MW457.88 g/mol
LogP5.71
Rot. Bonds4

About 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-5-pyrrolidin-1-yl-1-pyridinyl]methyl]benzonitrile

3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-5-pyrrolidin-1-yl-1-pyridinyl]methyl]benzonitrile (PubChem CID 134565226) has the molecular formula C24H19ClF3N3O and a molecular weight of 457.88 g/mol. Its IUPAC name is 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-5-pyrrolidin-1-yl-1-pyridinyl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-5-pyrrolidin-1-yl-1-pyridinyl]methyl]benzonitrile
PubChem CID134565226
Molecular FormulaC24H19ClF3N3O
Molecular Weight457.88 g/mol
Exact Mass457.12
IUPAC Name3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-5-pyrrolidin-1-yl-1-pyridinyl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cc(N3CCCC3)c(=O)cc2-c2cccc(C(F)(F)F)c2Cl)c1
InChIInChI=1S/C24H19ClF3N3O/c25-23-18(7-4-8-19(23)24(26,27)28)20-12-22(32)21(30-9-1-2-10-30)15-31(20)14-17-6-3-5-16(11-17)13-29/h3-8,11-12,15H,1-2,9-10,14H2
InChIKeyKGERDACXSQVMRR-UHFFFAOYSA-N
XLogP5.71
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.88
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-5-pyrrolidin-1-yl-1-pyridinyl]methyl]benzonitrile?
The IUPAC name of 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-5-pyrrolidin-1-yl-1-pyridinyl]methyl]benzonitrile (CID 134565226) is 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-5-pyrrolidin-1-yl-1-pyridinyl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-5-pyrrolidin-1-yl-1-pyridinyl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-5-pyrrolidin-1-yl-1-pyridinyl]methyl]benzonitrile is N#Cc1cccc(Cn2cc(N3CCCC3)c(=O)cc2-c2cccc(C(F)(F)F)c2Cl)c1.
What is the InChIKey of 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-5-pyrrolidin-1-yl-1-pyridinyl]methyl]benzonitrile?
The InChIKey is KGERDACXSQVMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O/c25-23-18(7-4-8-19(23)24(26,27)28)20-12-22(32)21(30-9-1-2-10-30)15-31(20)14-17-6-3-5-16(11-17)13-29/h3-8,11-12,15H,1-2,9-10,14H2.
What are the key properties of 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-5-pyrrolidin-1-yl-1-pyridinyl]methyl]benzonitrile?
3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-5-pyrrolidin-1-yl-1-pyridinyl]methyl]benzonitrile has a molecular weight of 457.88 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-5-pyrrolidin-1-yl-1-pyridinyl]methyl]benzonitrile is sourced from PubChem (CID 134565226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).