(3R,4S)-4-(3,5-dimethylphenyl)-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C20H19F3N2O2 — CID 134411830

IUPAC(3R,4S)-4-(3,5-dimethylphenyl)-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1cc(C)cc([C@H]2CNC(=O)[C@@H]2C(=O)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O2/c1-11-7-12(2)9-13(8-11)14-10-24-18(26)17(14)19(27)25-16-6-4-3-5-15(16)20(21,22)23/h3-9,14,17H,10H2,1-2H3,(H,24,26)(H,25,27)/t14-,17-/m1/s1
InChIKeyXJKWCJPIVYDTLX-RHSMWYFYSA-N
MW376.38 g/mol
LogP3.79
Rot. Bonds3

About (3R,4S)-4-(3,5-dimethylphenyl)-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3R,4S)-4-(3,5-dimethylphenyl)-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 134411830) has the molecular formula C20H19F3N2O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is (3R,4S)-4-(3,5-dimethylphenyl)-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(3,5-dimethylphenyl)-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID134411830
Molecular FormulaC20H19F3N2O2
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name(3R,4S)-4-(3,5-dimethylphenyl)-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1cc(C)cc([C@H]2CNC(=O)[C@@H]2C(=O)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O2/c1-11-7-12(2)9-13(8-11)14-10-24-18(26)17(14)19(27)25-16-6-4-3-5-15(16)20(21,22)23/h3-9,14,17H,10H2,1-2H3,(H,24,26)(H,25,27)/t14-,17-/m1/s1
InChIKeyXJKWCJPIVYDTLX-RHSMWYFYSA-N
XLogP3.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-N-(3-fluoro-2-methylphenyl)-4-(3-fluoro-5-methylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 134412184
(3S,4S)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134411972
4-[4-[difluoro(phosphanyl)methyl]phenyl]-N-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 170046491
(3R,4S)-4-[3-(1,1-difluoroethyl)phenyl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 134411708
(3R,4R)-N-(2-fluorophenyl)-2-oxo-4-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxamide
CID 134411870
(3R,4S)-N-(2,3-difluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide
CID 134412253
N-(2-methylphenyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 142445131
(4S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 102171467
(3R,4S)-4-(4-fluorophenyl)-2-oxo-N-[2-(trifluoromethyl)phenyl]oxolane-3-carboxamide
CID 157022192
(3S,4S)-4-(3-fluorophenyl)-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134416094
5-methyl-N-[2-(trifluoromethyl)phenyl]piperazine-2-carboxamide
CID 63102747
3-hydroxy-5-oxo-N-[2-(trifluoromethyl)phenyl]-1,2-oxazolidine-4-carboxamide
CID 142439171

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(3,5-dimethylphenyl)-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(3,5-dimethylphenyl)-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 134411830) is (3R,4S)-4-(3,5-dimethylphenyl)-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(3,5-dimethylphenyl)-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(3,5-dimethylphenyl)-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is Cc1cc(C)cc([C@H]2CNC(=O)[C@@H]2C(=O)Nc2ccccc2C(F)(F)F)c1.
What is the InChIKey of (3R,4S)-4-(3,5-dimethylphenyl)-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is XJKWCJPIVYDTLX-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H19F3N2O2/c1-11-7-12(2)9-13(8-11)14-10-24-18(26)17(14)19(27)25-16-6-4-3-5-15(16)20(21,22)23/h3-9,14,17H,10H2,1-2H3,(H,24,26)(H,25,27)/t14-,17-/m1/s1.
What are the key properties of (3R,4S)-4-(3,5-dimethylphenyl)-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3R,4S)-4-(3,5-dimethylphenyl)-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 376.38 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3,5-dimethylphenyl)-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134411830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).