(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

C13H14ClF3N2O2 — CID 111104560

IUPAC(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCC[C@H]1CO
InChIInChI=1S/C13H14ClF3N2O2/c14-11-4-3-8(6-10(11)13(15,16)17)18-12(21)19-5-1-2-9(19)7-20/h3-4,6,9,20H,1-2,5,7H2,(H,18,21)/t9-/m0/s1
InChIKeySJLQGSQVOFFZOV-VIFPVBQESA-N
MW322.71 g/mol
LogP3.35
Rot. Bonds2

About (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 111104560) has the molecular formula C13H14ClF3N2O2 and a molecular weight of 322.71 g/mol. Its IUPAC name is (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID111104560
Molecular FormulaC13H14ClF3N2O2
Molecular Weight322.71 g/mol
Exact Mass322.07
IUPAC Name(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCC[C@H]1CO
InChIInChI=1S/C13H14ClF3N2O2/c14-11-4-3-8(6-10(11)13(15,16)17)18-12(21)19-5-1-2-9(19)7-20/h3-4,6,9,20H,1-2,5,7H2,(H,18,21)/t9-/m0/s1
InChIKeySJLQGSQVOFFZOV-VIFPVBQESA-N
XLogP3.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide 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

(2R)-N-(3-chloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 47480669
(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 78942782
4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 61409989
(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide
CID 97444411
(2S)-N-(3,5-dichloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111116955
(2R)-N-(4-bromo-3-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 75468005
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-ethylpiperidin-1-yl)-3-oxopropanamide
CID 108952277
(2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104512
N-(4-fluorophenyl)-2-(hydroxymethyl)azepane-1-carboxamide
CID 116636581
N-(4-acetylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 61409053
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]oxamide
CID 124568286
(2R)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 97010864

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 111104560) is (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCC[C@H]1CO.
What is the InChIKey of (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is SJLQGSQVOFFZOV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14ClF3N2O2/c14-11-4-3-8(6-10(11)13(15,16)17)18-12(21)19-5-1-2-9(19)7-20/h3-4,6,9,20H,1-2,5,7H2,(H,18,21)/t9-/m0/s1.
What are the key properties of (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 322.71 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 111104560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).