(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-fluoropropyl)-5-oxopyrrolidine-2-carboxamide

C16H17ClF4N2O2 — CID 146522846

IUPAC(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-fluoropropyl)-5-oxopyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1Cl)[C@@H]1CCC(=O)N1CCCF
InChIInChI=1S/C16H17ClF4N2O2/c17-14-10(3-1-4-11(14)16(19,20)21)9-22-15(25)12-5-6-13(24)23(12)8-2-7-18/h1,3-4,12H,2,5-9H2,(H,22,25)/t12-/m0/s1
InChIKeyIOPYTQSSXWHMSI-LBPRGKRZSA-N
MW380.77 g/mol
LogP3.33
Rot. Bonds6

About (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-fluoropropyl)-5-oxopyrrolidine-2-carboxamide

(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-fluoropropyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 146522846) has the molecular formula C16H17ClF4N2O2 and a molecular weight of 380.77 g/mol. Its IUPAC name is (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-fluoropropyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-fluoropropyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID146522846
Molecular FormulaC16H17ClF4N2O2
Molecular Weight380.77 g/mol
Exact Mass380.09
IUPAC Name(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-fluoropropyl)-5-oxopyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1Cl)[C@@H]1CCC(=O)N1CCCF
InChIInChI=1S/C16H17ClF4N2O2/c17-14-10(3-1-4-11(14)16(19,20)21)9-22-15(25)12-5-6-13(24)23(12)8-2-7-18/h1,3-4,12H,2,5-9H2,(H,22,25)/t12-/m0/s1
InChIKeyIOPYTQSSXWHMSI-LBPRGKRZSA-N
XLogP3.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.77
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-(18F)fluoroethyl)-5-oxopyrrolidine-2-carboxamide
CID 162536141
1-(3-bromoprop-2-ynyl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 172697622
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-6-oxopiperidine-2-carboxamide
CID 25019699
(4R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxamide
CID 68600659
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-2-oxoimidazolidine-4-carboxamide
CID 59252117
(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide
CID 67460789
N-[(2,3-dichlorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 59303311
1-ethyl-N-[(2-fluoro-3-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 143816480
(2S)-1-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 168891044
1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2-fluoroethyl)urea
CID 25119147
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2,6-dimethyl-3-pyridinyl)-3-methyl-2-oxoimidazolidine-4-carboxamide
CID 25094618
(2R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 129395726

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-fluoropropyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-fluoropropyl)-5-oxopyrrolidine-2-carboxamide (CID 146522846) is (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-fluoropropyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-fluoropropyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-fluoropropyl)-5-oxopyrrolidine-2-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1Cl)[C@@H]1CCC(=O)N1CCCF.
What is the InChIKey of (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-fluoropropyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is IOPYTQSSXWHMSI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17ClF4N2O2/c17-14-10(3-1-4-11(14)16(19,20)21)9-22-15(25)12-5-6-13(24)23(12)8-2-7-18/h1,3-4,12H,2,5-9H2,(H,22,25)/t12-/m0/s1.
What are the key properties of (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-fluoropropyl)-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-fluoropropyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 380.77 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-fluoropropyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 146522846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).