(3S,4S)-4-(3-cyano-4-fluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide

C20H18FN3O4S — CID 134412638

IUPAC(3S,4S)-4-(3-cyano-4-fluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2ccc(F)c(C#N)c2)[C@@H](C(=O)Nc2ccccc2S(C)(=O)=O)C1=O
InChIInChI=1S/C20H18FN3O4S/c1-24-11-14(12-7-8-15(21)13(9-12)10-22)18(20(24)26)19(25)23-16-5-3-4-6-17(16)29(2,27)28/h3-9,14,18H,11H2,1-2H3,(H,23,25)/t14-,18+/m1/s1
InChIKeyXXLCRPZGZUYZIK-KDOFPFPSSA-N
MW415.45 g/mol
LogP1.91
Rot. Bonds4

About (3S,4S)-4-(3-cyano-4-fluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide

(3S,4S)-4-(3-cyano-4-fluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 134412638) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is (3S,4S)-4-(3-cyano-4-fluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(3-cyano-4-fluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID134412638
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC Name(3S,4S)-4-(3-cyano-4-fluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2ccc(F)c(C#N)c2)[C@@H](C(=O)Nc2ccccc2S(C)(=O)=O)C1=O
InChIInChI=1S/C20H18FN3O4S/c1-24-11-14(12-7-8-15(21)13(9-12)10-22)18(20(24)26)19(25)23-16-5-3-4-6-17(16)29(2,27)28/h3-9,14,18H,11H2,1-2H3,(H,23,25)/t14-,18+/m1/s1
InChIKeyXXLCRPZGZUYZIK-KDOFPFPSSA-N
XLogP1.91
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,4S)-4-(3-cyano-4-fluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-4-(3,5-difluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 134411677
(3S,4S)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxo-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 134416093
(3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 134411795
[2-fluoro-5-[4-[(2-fluorophenyl)carbamoyl]-1-methyl-5-oxopyrrolidin-3-yl]phenyl]thallium
CID 163597452
(3S,4S)-4-(4-cyanophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134416112
(3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134411782
(3S,4S)-4-(5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 134411995
(3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134416121
(3S,4S)-N-(2-fluorophenyl)-1-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 134411876
(3S,4S)-4-(3-fluorophenyl)-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134416094
N-(2,3-difluorophenyl)-4-(3-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134411805
(3S,4S)-N-(3-chloro-2-methylsulfonylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412502

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(3-cyano-4-fluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(3-cyano-4-fluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide (CID 134412638) is (3S,4S)-4-(3-cyano-4-fluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(3-cyano-4-fluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(3-cyano-4-fluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide is CN1C[C@H](c2ccc(F)c(C#N)c2)[C@@H](C(=O)Nc2ccccc2S(C)(=O)=O)C1=O.
What is the InChIKey of (3S,4S)-4-(3-cyano-4-fluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is XXLCRPZGZUYZIK-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-24-11-14(12-7-8-15(21)13(9-12)10-22)18(20(24)26)19(25)23-16-5-3-4-6-17(16)29(2,27)28/h3-9,14,18H,11H2,1-2H3,(H,23,25)/t14-,18+/m1/s1.
What are the key properties of (3S,4S)-4-(3-cyano-4-fluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide?
(3S,4S)-4-(3-cyano-4-fluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 415.45 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(3-cyano-4-fluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134412638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).