(3S,4S)-4-(3,5-difluorophenyl)-N-(2-fluoro-3-methylphenyl)-2-oxo-1-phenacylpyrrolidine-3-carboxamide

C26H21F3N2O3 — CID 158796214

IUPAC(3S,4S)-4-(3,5-difluorophenyl)-N-(2-fluoro-3-methylphenyl)-2-oxo-1-phenacylpyrrolidine-3-carboxamide
SMILESCc1cccc(NC(=O)[C@H]2C(=O)N(CC(=O)c3ccccc3)C[C@@H]2c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C26H21F3N2O3/c1-15-6-5-9-21(24(15)29)30-25(33)23-20(17-10-18(27)12-19(28)11-17)13-31(26(23)34)14-22(32)16-7-3-2-4-8-16/h2-12,20,23H,13-14H2,1H3,(H,30,33)/t20-,23+/m1/s1
InChIKeyISWXIAAOTOALMV-OFNKIYASSA-N
MW466.46 g/mol
LogP4.48
Rot. Bonds6

About (3S,4S)-4-(3,5-difluorophenyl)-N-(2-fluoro-3-methylphenyl)-2-oxo-1-phenacylpyrrolidine-3-carboxamide

(3S,4S)-4-(3,5-difluorophenyl)-N-(2-fluoro-3-methylphenyl)-2-oxo-1-phenacylpyrrolidine-3-carboxamide (PubChem CID 158796214) has the molecular formula C26H21F3N2O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is (3S,4S)-4-(3,5-difluorophenyl)-N-(2-fluoro-3-methylphenyl)-2-oxo-1-phenacylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(3,5-difluorophenyl)-N-(2-fluoro-3-methylphenyl)-2-oxo-1-phenacylpyrrolidine-3-carboxamide
PubChem CID158796214
Molecular FormulaC26H21F3N2O3
Molecular Weight466.46 g/mol
Exact Mass466.15
IUPAC Name(3S,4S)-4-(3,5-difluorophenyl)-N-(2-fluoro-3-methylphenyl)-2-oxo-1-phenacylpyrrolidine-3-carboxamide
SMILESCc1cccc(NC(=O)[C@H]2C(=O)N(CC(=O)c3ccccc3)C[C@@H]2c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C26H21F3N2O3/c1-15-6-5-9-21(24(15)29)30-25(33)23-20(17-10-18(27)12-19(28)11-17)13-31(26(23)34)14-22(32)16-7-3-2-4-8-16/h2-12,20,23H,13-14H2,1H3,(H,30,33)/t20-,23+/m1/s1
InChIKeyISWXIAAOTOALMV-OFNKIYASSA-N
XLogP4.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 54.48
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)-4-(3,5-difluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 134411677
(3S,4S)-N-(2,3-difluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412113
N-(2,3-difluorophenyl)-4-(4-methoxy-3,5-dimethylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412548
(3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134411782
(3S,4S)-4-(3-fluorophenyl)-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134416094
(3S,4S)-N-(2,3-difluorophenyl)-1-methyl-4-(6-methylpyridazin-4-yl)-2-oxopyrrolidine-3-carboxamide
CID 134412503
N-(2,3-difluorophenyl)-4-(4-ethoxy-3-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412556
(3R,4R)-N-(2,3-difluorophenyl)-4-(3-methoxy-5-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412693
[2-fluoro-5-[4-[(2-fluorophenyl)carbamoyl]-1-methyl-5-oxopyrrolidin-3-yl]phenyl]thallium
CID 163597452
(3S,4S)-1-(2,2-difluoroethyl)-N-(2-fluorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412219
N-(2,3-difluorophenyl)-4-(3-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134411805
(3R,4R)-N-(2,3-difluorophenyl)-4-(3-ethenyl-5-phenoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412658

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(3,5-difluorophenyl)-N-(2-fluoro-3-methylphenyl)-2-oxo-1-phenacylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(3,5-difluorophenyl)-N-(2-fluoro-3-methylphenyl)-2-oxo-1-phenacylpyrrolidine-3-carboxamide (CID 158796214) is (3S,4S)-4-(3,5-difluorophenyl)-N-(2-fluoro-3-methylphenyl)-2-oxo-1-phenacylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(3,5-difluorophenyl)-N-(2-fluoro-3-methylphenyl)-2-oxo-1-phenacylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(3,5-difluorophenyl)-N-(2-fluoro-3-methylphenyl)-2-oxo-1-phenacylpyrrolidine-3-carboxamide is Cc1cccc(NC(=O)[C@H]2C(=O)N(CC(=O)c3ccccc3)C[C@@H]2c2cc(F)cc(F)c2)c1F.
What is the InChIKey of (3S,4S)-4-(3,5-difluorophenyl)-N-(2-fluoro-3-methylphenyl)-2-oxo-1-phenacylpyrrolidine-3-carboxamide?
The InChIKey is ISWXIAAOTOALMV-OFNKIYASSA-N. The full InChI is InChI=1S/C26H21F3N2O3/c1-15-6-5-9-21(24(15)29)30-25(33)23-20(17-10-18(27)12-19(28)11-17)13-31(26(23)34)14-22(32)16-7-3-2-4-8-16/h2-12,20,23H,13-14H2,1H3,(H,30,33)/t20-,23+/m1/s1.
What are the key properties of (3S,4S)-4-(3,5-difluorophenyl)-N-(2-fluoro-3-methylphenyl)-2-oxo-1-phenacylpyrrolidine-3-carboxamide?
(3S,4S)-4-(3,5-difluorophenyl)-N-(2-fluoro-3-methylphenyl)-2-oxo-1-phenacylpyrrolidine-3-carboxamide has a molecular weight of 466.46 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(3,5-difluorophenyl)-N-(2-fluoro-3-methylphenyl)-2-oxo-1-phenacylpyrrolidine-3-carboxamide is sourced from PubChem (CID 158796214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).