(3R,4S)-4-[4-(difluoromethoxy)phenyl]-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide

C19H18F2N2O5S — CID 134411718

IUPAC(3R,4S)-4-[4-(difluoromethoxy)phenyl]-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCS(=O)(=O)c1ccccc1NC(=O)[C@H]1C(=O)NC[C@@H]1c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H18F2N2O5S/c1-29(26,27)15-5-3-2-4-14(15)23-18(25)16-13(10-22-17(16)24)11-6-8-12(9-7-11)28-19(20)21/h2-9,13,16,19H,10H2,1H3,(H,22,24)(H,23,25)/t13-,16-/m1/s1
InChIKeyWDNQQEOIHFIYLY-CZUORRHYSA-N
MW424.43 g/mol
LogP2.16
Rot. Bonds6

About (3R,4S)-4-[4-(difluoromethoxy)phenyl]-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide

(3R,4S)-4-[4-(difluoromethoxy)phenyl]-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 134411718) has the molecular formula C19H18F2N2O5S and a molecular weight of 424.43 g/mol. Its IUPAC name is (3R,4S)-4-[4-(difluoromethoxy)phenyl]-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-[4-(difluoromethoxy)phenyl]-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID134411718
Molecular FormulaC19H18F2N2O5S
Molecular Weight424.43 g/mol
Exact Mass424.09
IUPAC Name(3R,4S)-4-[4-(difluoromethoxy)phenyl]-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCS(=O)(=O)c1ccccc1NC(=O)[C@H]1C(=O)NC[C@@H]1c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H18F2N2O5S/c1-29(26,27)15-5-3-2-4-14(15)23-18(25)16-13(10-22-17(16)24)11-6-8-12(9-7-11)28-19(20)21/h2-9,13,16,19H,10H2,1H3,(H,22,24)(H,23,25)/t13-,16-/m1/s1
InChIKeyWDNQQEOIHFIYLY-CZUORRHYSA-N
XLogP2.16
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4S)-4-[4-(difluoromethoxy)phenyl]-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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-(difluoromethoxy)phenyl]-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-[4-(difluoromethoxy)phenyl]-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide (CID 134411718) is (3R,4S)-4-[4-(difluoromethoxy)phenyl]-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-[4-(difluoromethoxy)phenyl]-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-[4-(difluoromethoxy)phenyl]-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide is CS(=O)(=O)c1ccccc1NC(=O)[C@H]1C(=O)NC[C@@H]1c1ccc(OC(F)F)cc1.
What is the InChIKey of (3R,4S)-4-[4-(difluoromethoxy)phenyl]-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is WDNQQEOIHFIYLY-CZUORRHYSA-N. The full InChI is InChI=1S/C19H18F2N2O5S/c1-29(26,27)15-5-3-2-4-14(15)23-18(25)16-13(10-22-17(16)24)11-6-8-12(9-7-11)28-19(20)21/h2-9,13,16,19H,10H2,1H3,(H,22,24)(H,23,25)/t13-,16-/m1/s1.
What are the key properties of (3R,4S)-4-[4-(difluoromethoxy)phenyl]-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide?
(3R,4S)-4-[4-(difluoromethoxy)phenyl]-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 424.43 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-(difluoromethoxy)phenyl]-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134411718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).