4-[4-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile

C20H18ClF3N4O — CID 157227531

IUPAC4-[4-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile
SMILESN#Cc1ccc(CCCC(=O)[C@@H]2CCCN2c2cc(Cl)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H18ClF3N4O/c21-17-11-18(27-19(26-17)20(22,23)24)28-10-2-4-15(28)16(29)5-1-3-13-6-8-14(12-25)9-7-13/h6-9,11,15H,1-5,10H2/t15-/m0/s1
InChIKeyJKRBODNEHFOYLP-HNNXBMFYSA-N
MW422.84 g/mol
LogP4.58
Rot. Bonds6

About 4-[4-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile

4-[4-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile (PubChem CID 157227531) has the molecular formula C20H18ClF3N4O and a molecular weight of 422.84 g/mol. Its IUPAC name is 4-[4-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile
PubChem CID157227531
Molecular FormulaC20H18ClF3N4O
Molecular Weight422.84 g/mol
Exact Mass422.11
IUPAC Name4-[4-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile
SMILESN#Cc1ccc(CCCC(=O)[C@@H]2CCCN2c2cc(Cl)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H18ClF3N4O/c21-17-11-18(27-19(26-17)20(22,23)24)28-10-2-4-15(28)16(29)5-1-3-13-6-8-14(12-25)9-7-13/h6-9,11,15H,1-5,10H2/t15-/m0/s1
InChIKeyJKRBODNEHFOYLP-HNNXBMFYSA-N
XLogP4.58
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-Amino-6-chloropyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 58119253
1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide
CID 145433419
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 145433427
(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide
CID 145433432
(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
CID 145433442
(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide
CID 145433479
(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 145433482
1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
CID 146217885
1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 146217927
N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146218200
1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide
CID 146218497
4-[4-[(2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile
CID 146759995

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile?
The IUPAC name of 4-[4-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile (CID 157227531) is 4-[4-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile.
What is the SMILES notation for 4-[4-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile?
The canonical SMILES for 4-[4-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile is N#Cc1ccc(CCCC(=O)[C@@H]2CCCN2c2cc(Cl)nc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[4-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile?
The InChIKey is JKRBODNEHFOYLP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O/c21-17-11-18(27-19(26-17)20(22,23)24)28-10-2-4-15(28)16(29)5-1-3-13-6-8-14(12-25)9-7-13/h6-9,11,15H,1-5,10H2/t15-/m0/s1.
What are the key properties of 4-[4-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile?
4-[4-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile has a molecular weight of 422.84 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile is sourced from PubChem (CID 157227531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).