(3S,4S)-N-(2,3-difluorophenyl)-4-(4-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

C19H18F2N2O3 — CID 134412202

IUPAC(3S,4S)-N-(2,3-difluorophenyl)-4-(4-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc([C@H]2CN(C)C(=O)[C@@H]2C(=O)Nc2cccc(F)c2F)cc1
InChIInChI=1S/C19H18F2N2O3/c1-23-10-13(11-6-8-12(26-2)9-7-11)16(19(23)25)18(24)22-15-5-3-4-14(20)17(15)21/h3-9,13,16H,10H2,1-2H3,(H,22,24)/t13-,16+/m1/s1
InChIKeyWNRUWBSMONAGGI-CJNGLKHVSA-N
MW360.36 g/mol
LogP2.78
Rot. Bonds4

About (3S,4S)-N-(2,3-difluorophenyl)-4-(4-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

(3S,4S)-N-(2,3-difluorophenyl)-4-(4-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 134412202) has the molecular formula C19H18F2N2O3 and a molecular weight of 360.36 g/mol. Its IUPAC name is (3S,4S)-N-(2,3-difluorophenyl)-4-(4-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(2,3-difluorophenyl)-4-(4-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
PubChem CID134412202
Molecular FormulaC19H18F2N2O3
Molecular Weight360.36 g/mol
Exact Mass360.13
IUPAC Name(3S,4S)-N-(2,3-difluorophenyl)-4-(4-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc([C@H]2CN(C)C(=O)[C@@H]2C(=O)Nc2cccc(F)c2F)cc1
InChIInChI=1S/C19H18F2N2O3/c1-23-10-13(11-6-8-12(26-2)9-7-11)16(19(23)25)18(24)22-15-5-3-4-14(20)17(15)21/h3-9,13,16H,10H2,1-2H3,(H,22,24)/t13-,16+/m1/s1
InChIKeyWNRUWBSMONAGGI-CJNGLKHVSA-N
XLogP2.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(2,3-difluorophenyl)-4-(4-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-(2,3-difluorophenyl)-4-(4-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 134412202) is (3S,4S)-N-(2,3-difluorophenyl)-4-(4-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-(2,3-difluorophenyl)-4-(4-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-(2,3-difluorophenyl)-4-(4-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is COc1ccc([C@H]2CN(C)C(=O)[C@@H]2C(=O)Nc2cccc(F)c2F)cc1.
What is the InChIKey of (3S,4S)-N-(2,3-difluorophenyl)-4-(4-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is WNRUWBSMONAGGI-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H18F2N2O3/c1-23-10-13(11-6-8-12(26-2)9-7-11)16(19(23)25)18(24)22-15-5-3-4-14(20)17(15)21/h3-9,13,16H,10H2,1-2H3,(H,22,24)/t13-,16+/m1/s1.
What are the key properties of (3S,4S)-N-(2,3-difluorophenyl)-4-(4-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
(3S,4S)-N-(2,3-difluorophenyl)-4-(4-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 360.36 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(2,3-difluorophenyl)-4-(4-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134412202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).