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

C15H19F3N2O2 — CID 110203685

IUPAC(3S,4S)-4-(hydroxymethyl)-N-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(Cc2ccccc2C(F)(F)F)C[C@H]1CO
InChIInChI=1S/C15H19F3N2O2/c1-19-14(22)12-8-20(7-11(12)9-21)6-10-4-2-3-5-13(10)15(16,17)18/h2-5,11-12,21H,6-9H2,1H3,(H,19,22)/t11-,12+/m0/s1
InChIKeyWUCKFIMBTFPTMW-NWDGAFQWSA-N
MW316.32 g/mol
LogP1.49
Rot. Bonds4

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

(3S,4S)-4-(hydroxymethyl)-N-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 110203685) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is (3S,4S)-4-(hydroxymethyl)-N-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(hydroxymethyl)-N-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID110203685
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Name(3S,4S)-4-(hydroxymethyl)-N-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(Cc2ccccc2C(F)(F)F)C[C@H]1CO
InChIInChI=1S/C15H19F3N2O2/c1-19-14(22)12-8-20(7-11(12)9-21)6-10-4-2-3-5-13(10)15(16,17)18/h2-5,11-12,21H,6-9H2,1H3,(H,19,22)/t11-,12+/m0/s1
InChIKeyWUCKFIMBTFPTMW-NWDGAFQWSA-N
XLogP1.49
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide
CID 110203690
N-[2-(2-methylphenyl)ethyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 42956821
N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}tetrahydro-2H-pyran-4-carboxamide
CID 45235022
(3R,4S)-1-benzyl-4-[2-(dimethylamino)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 46201145
(3R,4S)-1-benzyl-4-(butylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 46201146
5-oxo-1-phenethyl-N-[2-(trifluoromethyl)benzyl]-3-pyrrolidinecarboxamide
CID 53181860
2-hydroxy-N-{5-oxo-1-[2-(trifluoromethyl)benzyl]pyrrolidin-3-yl}acetamide
CID 56913627
1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone
CID 91921233
(3S,4R)-1-benzyl-4-{[(3,5-difluorobenzyl)amino]carbonyl}tetrahydro-1H-pyrrole-3-carboxylic acid
CID 91923591
N-Cyclopropyl-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide
CID 110203651
(3S,4S)-N-cyclopropyl-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 110203654
1-[(2-Chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide
CID 110203672

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(hydroxymethyl)-N-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(hydroxymethyl)-N-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide (CID 110203685) is (3S,4S)-4-(hydroxymethyl)-N-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(hydroxymethyl)-N-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(hydroxymethyl)-N-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(Cc2ccccc2C(F)(F)F)C[C@H]1CO.
What is the InChIKey of (3S,4S)-4-(hydroxymethyl)-N-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is WUCKFIMBTFPTMW-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-19-14(22)12-8-20(7-11(12)9-21)6-10-4-2-3-5-13(10)15(16,17)18/h2-5,11-12,21H,6-9H2,1H3,(H,19,22)/t11-,12+/m0/s1.
What are the key properties of (3S,4S)-4-(hydroxymethyl)-N-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
(3S,4S)-4-(hydroxymethyl)-N-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 316.32 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(hydroxymethyl)-N-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 110203685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).