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

C19H16F4N2O2 — CID 134416094

IUPAC(3S,4S)-4-(3-fluorophenyl)-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cccc(F)c2)[C@@H](C(=O)Nc2ccccc2C(F)(F)F)C1=O
InChIInChI=1S/C19H16F4N2O2/c1-25-10-13(11-5-4-6-12(20)9-11)16(18(25)27)17(26)24-15-8-3-2-7-14(15)19(21,22)23/h2-9,13,16H,10H2,1H3,(H,24,26)/t13-,16+/m1/s1
InChIKeyBMRRZJBDYWMREA-CJNGLKHVSA-N
MW380.34 g/mol
LogP3.65
Rot. Bonds3

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

(3S,4S)-4-(3-fluorophenyl)-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 134416094) has the molecular formula C19H16F4N2O2 and a molecular weight of 380.34 g/mol. Its IUPAC name is (3S,4S)-4-(3-fluorophenyl)-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(3-fluorophenyl)-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID134416094
Molecular FormulaC19H16F4N2O2
Molecular Weight380.34 g/mol
Exact Mass380.11
IUPAC Name(3S,4S)-4-(3-fluorophenyl)-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cccc(F)c2)[C@@H](C(=O)Nc2ccccc2C(F)(F)F)C1=O
InChIInChI=1S/C19H16F4N2O2/c1-25-10-13(11-5-4-6-12(20)9-11)16(18(25)27)17(26)24-15-8-3-2-7-14(15)19(21,22)23/h2-9,13,16H,10H2,1H3,(H,24,26)/t13-,16+/m1/s1
InChIKeyBMRRZJBDYWMREA-CJNGLKHVSA-N
XLogP3.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 53.65
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-(2,3-difluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412113
[2-fluoro-5-[4-[(2-fluorophenyl)carbamoyl]-1-methyl-5-oxopyrrolidin-3-yl]phenyl]thallium
CID 163597452
N-(2,3-difluorophenyl)-4-(3-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134411805
(3S,4S)-4-(3,5-difluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 134411677
(3R,4R)-4-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-fluoro-2-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412620
(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-bromo-3-fluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134411859
(3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134411782
(3S,4S)-4-(3,5-difluorophenyl)-1-methyl-2-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134411892
(3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 134411796
(3S,4S)-N-(2-cyclopropylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134415963
(6S)-6-(3-fluorophenyl)-3,4-dimethyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
CID 9449376

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(3-fluorophenyl)-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(3-fluorophenyl)-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 134416094) is (3S,4S)-4-(3-fluorophenyl)-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(3-fluorophenyl)-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(3-fluorophenyl)-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is CN1C[C@H](c2cccc(F)c2)[C@@H](C(=O)Nc2ccccc2C(F)(F)F)C1=O.
What is the InChIKey of (3S,4S)-4-(3-fluorophenyl)-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is BMRRZJBDYWMREA-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H16F4N2O2/c1-25-10-13(11-5-4-6-12(20)9-11)16(18(25)27)17(26)24-15-8-3-2-7-14(15)19(21,22)23/h2-9,13,16H,10H2,1H3,(H,24,26)/t13-,16+/m1/s1.
What are the key properties of (3S,4S)-4-(3-fluorophenyl)-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3S,4S)-4-(3-fluorophenyl)-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 380.34 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(3-fluorophenyl)-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134416094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).