(3S,4S)-1-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C13H14ClF3N2O — CID 120942836

IUPAC(3S,4S)-1-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(Cc2cccc(Cl)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H14ClF3N2O/c14-9-3-1-2-8(4-9)5-19-6-10(12(18)20)11(7-19)13(15,16)17/h1-4,10-11H,5-7H2,(H2,18,20)/t10-,11-/m1/s1
InChIKeyXWOVEEQLVQVJTG-GHMZBOCLSA-N
MW306.71 g/mol
LogP2.44
Rot. Bonds3

About (3S,4S)-1-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120942836) has the molecular formula C13H14ClF3N2O and a molecular weight of 306.71 g/mol. Its IUPAC name is (3S,4S)-1-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120942836
Molecular FormulaC13H14ClF3N2O
Molecular Weight306.71 g/mol
Exact Mass306.07
IUPAC Name(3S,4S)-1-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(Cc2cccc(Cl)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H14ClF3N2O/c14-9-3-1-2-8(4-9)5-19-6-10(12(18)20)11(7-19)13(15,16)17/h1-4,10-11H,5-7H2,(H2,18,20)/t10-,11-/m1/s1
InChIKeyXWOVEEQLVQVJTG-GHMZBOCLSA-N
XLogP2.44
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4R)-1-[(2-methylquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 166238281
(3S,4S)-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 120942811
(3S,4S)-N-(2-amino-2-oxoethyl)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963180
(3S,4S)-1-[(1-phenylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120942837
(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953992
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19323616
3-tert-butyl-1-[(3-chlorophenyl)methyl]azetidine
CID 164927220
(3S,4S)-1-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953814
(6R)-1-acetyl-4-[(3-chlorophenyl)methyl]-1,4-diazepane-6-carboxamide
CID 125014572
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
(3S,4S)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950081
4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259846

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120942836) is (3S,4S)-1-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is NC(=O)[C@@H]1CN(Cc2cccc(Cl)c2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is XWOVEEQLVQVJTG-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H14ClF3N2O/c14-9-3-1-2-8(4-9)5-19-6-10(12(18)20)11(7-19)13(15,16)17/h1-4,10-11H,5-7H2,(H2,18,20)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 306.71 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120942836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).