(3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide

C18H15ClF3N3O2 — CID 134412651

IUPAC(3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)Nc2cnccc2C(F)(F)F)C1=O
InChIInChI=1S/C18H15ClF3N3O2/c1-25-9-12(10-2-4-11(19)5-3-10)15(17(25)27)16(26)24-14-8-23-7-6-13(14)18(20,21)22/h2-8,12,15H,9H2,1H3,(H,24,26)/t12-,15+/m1/s1
InChIKeyAEJNTDKKBSWDEP-DOMZBBRYSA-N
MW397.78 g/mol
LogP3.56
Rot. Bonds3

About (3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide

(3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide (PubChem CID 134412651) has the molecular formula C18H15ClF3N3O2 and a molecular weight of 397.78 g/mol. Its IUPAC name is (3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide
PubChem CID134412651
Molecular FormulaC18H15ClF3N3O2
Molecular Weight397.78 g/mol
Exact Mass397.08
IUPAC Name(3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)Nc2cnccc2C(F)(F)F)C1=O
InChIInChI=1S/C18H15ClF3N3O2/c1-25-9-12(10-2-4-11(19)5-3-10)15(17(25)27)16(26)24-14-8-23-7-6-13(14)18(20,21)22/h2-8,12,15H,9H2,1H3,(H,24,26)/t12-,15+/m1/s1
InChIKeyAEJNTDKKBSWDEP-DOMZBBRYSA-N
XLogP3.56
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.78
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1-methyl-N-(4-methylsulfanyl-3-pyridinyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412587
(3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134416121
(3R,4R)-N-(2,3-dichloro-4-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412359
(3S,4S)-N-(3-chloro-4-fluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412284
(3R,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412458
(3R,4R)-N-(5,6-dichloro-3-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412377
(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)-N-(2-fluoro-4-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412441
(3S,4S)-4-(3-fluorophenyl)-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134416094
(3S,4S)-1-methyl-2-oxo-N-(4-oxo-1H-pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412321
(3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-3-carboxamide
CID 134412480

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide (CID 134412651) is (3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide is CN1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)Nc2cnccc2C(F)(F)F)C1=O.
What is the InChIKey of (3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
The InChIKey is AEJNTDKKBSWDEP-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O2/c1-25-9-12(10-2-4-11(19)5-3-10)15(17(25)27)16(26)24-14-8-23-7-6-13(14)18(20,21)22/h2-8,12,15H,9H2,1H3,(H,24,26)/t12-,15+/m1/s1.
What are the key properties of (3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
(3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide has a molecular weight of 397.78 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134412651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).