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

C19H15F5N2O2 — CID 134412268

IUPAC(3S,4S)-N-(3,4-difluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)Nc2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C19H15F5N2O2/c1-26-9-13(10-2-4-11(5-3-10)19(22,23)24)16(18(26)28)17(27)25-12-6-7-14(20)15(21)8-12/h2-8,13,16H,9H2,1H3,(H,25,27)/t13-,16+/m1/s1
InChIKeyKAHLAXOTBZAVJH-CJNGLKHVSA-N
MW398.33 g/mol
LogP3.79
Rot. Bonds3

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

(3S,4S)-N-(3,4-difluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 134412268) has the molecular formula C19H15F5N2O2 and a molecular weight of 398.33 g/mol. Its IUPAC name is (3S,4S)-N-(3,4-difluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(3,4-difluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID134412268
Molecular FormulaC19H15F5N2O2
Molecular Weight398.33 g/mol
Exact Mass398.11
IUPAC Name(3S,4S)-N-(3,4-difluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)Nc2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C19H15F5N2O2/c1-26-9-13(10-2-4-11(5-3-10)19(22,23)24)16(18(26)28)17(27)25-12-6-7-14(20)15(21)8-12/h2-8,13,16H,9H2,1H3,(H,25,27)/t13-,16+/m1/s1
InChIKeyKAHLAXOTBZAVJH-CJNGLKHVSA-N
XLogP3.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-N-(3-chloro-4-fluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412284
(3S,4S)-4-(3,5-difluorophenyl)-1-methyl-2-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134411892
(3R,4R)-1-methyl-N-(2-methyl-4-pyridinyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412449
(3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-3-carboxamide
CID 134412480
(3R,4R)-N-(2-fluoro-4-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412441
(3R,4R)-N-(5,6-dichloro-3-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412377
(3R,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412458
(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-(2-bromo-3-fluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134411859
(3S,4S)-1-methyl-2-oxo-N-(4-oxo-1H-pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412321
(3S,4S)-1-methyl-N-(4-methylsulfanyl-3-pyridinyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412587
(3S,4S)-N-(2-cyclopropylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134415963

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(3,4-difluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-(3,4-difluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 134412268) is (3S,4S)-N-(3,4-difluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-(3,4-difluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-(3,4-difluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is CN1C[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)Nc2ccc(F)c(F)c2)C1=O.
What is the InChIKey of (3S,4S)-N-(3,4-difluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is KAHLAXOTBZAVJH-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H15F5N2O2/c1-26-9-13(10-2-4-11(5-3-10)19(22,23)24)16(18(26)28)17(27)25-12-6-7-14(20)15(21)8-12/h2-8,13,16H,9H2,1H3,(H,25,27)/t13-,16+/m1/s1.
What are the key properties of (3S,4S)-N-(3,4-difluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3S,4S)-N-(3,4-difluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 398.33 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(3,4-difluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134412268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).