(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide

C17H20ClF3N2O2 — CID 67460789

IUPAC(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide
SMILESCCN1C(=O)C(C)(C)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C17H20ClF3N2O2/c1-4-23-12(8-16(2,3)15(23)25)14(24)22-9-10-6-5-7-11(13(10)18)17(19,20)21/h5-7,12H,4,8-9H2,1-3H3,(H,22,24)/t12-/m0/s1
InChIKeyUMAJMKSSKVAUMP-LBPRGKRZSA-N
MW376.81 g/mol
LogP3.62
Rot. Bonds4

About (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide

(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 67460789) has the molecular formula C17H20ClF3N2O2 and a molecular weight of 376.81 g/mol. Its IUPAC name is (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide
PubChem CID67460789
Molecular FormulaC17H20ClF3N2O2
Molecular Weight376.81 g/mol
Exact Mass376.12
IUPAC Name(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide
SMILESCCN1C(=O)C(C)(C)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C17H20ClF3N2O2/c1-4-23-12(8-16(2,3)15(23)25)14(24)22-9-10-6-5-7-11(13(10)18)17(19,20)21/h5-7,12H,4,8-9H2,1-3H3,(H,22,24)/t12-/m0/s1
InChIKeyUMAJMKSSKVAUMP-LBPRGKRZSA-N
XLogP3.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.81
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-[(2,4-dichlorophenyl)methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide
CID 42641128
(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-(18F)fluoroethyl)-5-oxopyrrolidine-2-carboxamide
CID 162536141
(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-fluoropropyl)-5-oxopyrrolidine-2-carboxamide
CID 146522846
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-methyl-2-oxoimidazolidine-4-carboxamide
CID 59252117
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2,6-dimethyl-3-pyridinyl)-3-methyl-2-oxoimidazolidine-4-carboxamide
CID 25094618
(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]ethanamine
CID 83295681
(2R)-1-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-N-(1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide
CID 169002572

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide (CID 67460789) is (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide is CCN1C(=O)C(C)(C)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is UMAJMKSSKVAUMP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20ClF3N2O2/c1-4-23-12(8-16(2,3)15(23)25)14(24)22-9-10-6-5-7-11(13(10)18)17(19,20)21/h5-7,12H,4,8-9H2,1-3H3,(H,22,24)/t12-/m0/s1.
What are the key properties of (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 376.81 g/mol, XLogP of 3.62, 4 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-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 67460789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).