(3R,4R)-1-methyl-N-(4-methyl-2-nitrophenyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C20H18F3N3O4 — CID 159403447

IUPAC(3R,4R)-1-methyl-N-(4-methyl-2-nitrophenyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2C(=O)N(C)C[C@H]2c2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18F3N3O4/c1-11-3-8-15(16(9-11)26(29)30)24-18(27)17-14(10-25(2)19(17)28)12-4-6-13(7-5-12)20(21,22)23/h3-9,14,17H,10H2,1-2H3,(H,24,27)/t14-,17+/m0/s1
InChIKeyRFDOAYADEBMNMT-WMLDXEAASA-N
MW421.38 g/mol
LogP3.73
Rot. Bonds4

About (3R,4R)-1-methyl-N-(4-methyl-2-nitrophenyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3R,4R)-1-methyl-N-(4-methyl-2-nitrophenyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 159403447) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is (3R,4R)-1-methyl-N-(4-methyl-2-nitrophenyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-1-methyl-N-(4-methyl-2-nitrophenyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID159403447
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC Name(3R,4R)-1-methyl-N-(4-methyl-2-nitrophenyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2C(=O)N(C)C[C@H]2c2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18F3N3O4/c1-11-3-8-15(16(9-11)26(29)30)24-18(27)17-14(10-25(2)19(17)28)12-4-6-13(7-5-12)20(21,22)23/h3-9,14,17H,10H2,1-2H3,(H,24,27)/t14-,17+/m0/s1
InChIKeyRFDOAYADEBMNMT-WMLDXEAASA-N
XLogP3.73
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-N-(2-fluoro-4-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412441
(3S,4S)-1-methyl-2-oxo-N-(4-oxo-1H-pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412321
(3R,4R)-N-(3-bromo-2-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412466
(3R,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412458
(3S,4S)-N-(2-cyclopropylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134415963
(3S,4S)-N-(3,4-difluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412268
(3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrrolidine-3-carboxamide
CID 134412390
(3R,4R)-1-methyl-N-(2-methyl-4-pyridinyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412449
(3S,4S)-N-(2-bromo-3-fluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134411859
[2-methyl-3-[[(3S,4S)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]phenyl]-oxoazanium hydroxide
CID 158687912
(3R,4R)-1-methyl-2-oxo-N-(2,3,5,6-tetrafluoro-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412376
(3S,4S)-N-(3-chloro-4-fluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412284

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-methyl-N-(4-methyl-2-nitrophenyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-1-methyl-N-(4-methyl-2-nitrophenyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 159403447) is (3R,4R)-1-methyl-N-(4-methyl-2-nitrophenyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-1-methyl-N-(4-methyl-2-nitrophenyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-1-methyl-N-(4-methyl-2-nitrophenyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is Cc1ccc(NC(=O)[C@@H]2C(=O)N(C)C[C@H]2c2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of (3R,4R)-1-methyl-N-(4-methyl-2-nitrophenyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is RFDOAYADEBMNMT-WMLDXEAASA-N. The full InChI is InChI=1S/C20H18F3N3O4/c1-11-3-8-15(16(9-11)26(29)30)24-18(27)17-14(10-25(2)19(17)28)12-4-6-13(7-5-12)20(21,22)23/h3-9,14,17H,10H2,1-2H3,(H,24,27)/t14-,17+/m0/s1.
What are the key properties of (3R,4R)-1-methyl-N-(4-methyl-2-nitrophenyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3R,4R)-1-methyl-N-(4-methyl-2-nitrophenyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 421.38 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-methyl-N-(4-methyl-2-nitrophenyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 159403447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).