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

C16H18ClF3N2O2 — CID 52943108

IUPAC(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4,4-trimethyl-5-oxopyrrolidine-2-carboxamide
SMILESCN1C(=O)C(C)(C)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C16H18ClF3N2O2/c1-15(2)7-11(22(3)14(15)24)13(23)21-8-9-5-4-6-10(12(9)17)16(18,19)20/h4-6,11H,7-8H2,1-3H3,(H,21,23)/t11-/m0/s1
InChIKeyJCZIBVHYSYKCDW-NSHDSACASA-N
MW362.78 g/mol
LogP3.23
Rot. Bonds3

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

(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4,4-trimethyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 52943108) has the molecular formula C16H18ClF3N2O2 and a molecular weight of 362.78 g/mol. Its IUPAC name is (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4,4-trimethyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4,4-trimethyl-5-oxopyrrolidine-2-carboxamide
PubChem CID52943108
Molecular FormulaC16H18ClF3N2O2
Molecular Weight362.78 g/mol
Exact Mass362.10
IUPAC Name(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4,4-trimethyl-5-oxopyrrolidine-2-carboxamide
SMILESCN1C(=O)C(C)(C)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C16H18ClF3N2O2/c1-15(2)7-11(22(3)14(15)24)13(23)21-8-9-5-4-6-10(12(9)17)16(18,19)20/h4-6,11H,7-8H2,1-3H3,(H,21,23)/t11-/m0/s1
InChIKeyJCZIBVHYSYKCDW-NSHDSACASA-N
XLogP3.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.78
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Gsk-1482160
CID 23649427
Gsk1370319A
CID 67461788
(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide
CID 52944502
N-(2-chloro-4-fluorobenzyl)-1-isopropyl-5-oxoprolinamide
CID 20968164
N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide
CID 42615253
N-[(2-chloro-4-fluorophenyl)methyl]-1-cyclopentyl-5-oxoprolinamide
CID 49864819
N-[(2-chloro-4-fluorophenyl)methyl]-1-(1-methylethyl)-5-oxo-prolinamide
CID 49864875
N-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-5-oxo-prolinamide
CID 49864877
N-[(2-chloro-4-fluorophenyl)methyl]-1-ethyl-5-oxoprolinamide
CID 49864911
(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1-propylpyrrolidine-2-carboxamide
CID 49864912
(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide
CID 49864913
N-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1-(phenylmethyl)prolinamide
CID 49864914

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4,4-trimethyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4,4-trimethyl-5-oxopyrrolidine-2-carboxamide (CID 52943108) is (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4,4-trimethyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4,4-trimethyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4,4-trimethyl-5-oxopyrrolidine-2-carboxamide is CN1C(=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]-1,4,4-trimethyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is JCZIBVHYSYKCDW-NSHDSACASA-N. The full InChI is InChI=1S/C16H18ClF3N2O2/c1-15(2)7-11(22(3)14(15)24)13(23)21-8-9-5-4-6-10(12(9)17)16(18,19)20/h4-6,11H,7-8H2,1-3H3,(H,21,23)/t11-/m0/s1.
What are the key properties of (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4,4-trimethyl-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4,4-trimethyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 362.78 g/mol, XLogP of 3.23, 3 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]-1,4,4-trimethyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 52943108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).