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

C19H17ClF2N2O3 — CID 134412328

IUPAC(3R,4R)-4-(4-chloro-3-methoxyphenyl)-N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCOc1cc([C@@H]2CN(C)C(=O)[C@H]2C(=O)Nc2cccc(F)c2F)ccc1Cl
InChIInChI=1S/C19H17ClF2N2O3/c1-24-9-11(10-6-7-12(20)15(8-10)27-2)16(19(24)26)18(25)23-14-5-3-4-13(21)17(14)22/h3-8,11,16H,9H2,1-2H3,(H,23,25)/t11-,16+/m0/s1
InChIKeyGXIBDWHFZHMHHX-MEDUHNTESA-N
MW394.81 g/mol
LogP3.44
Rot. Bonds4

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

(3R,4R)-4-(4-chloro-3-methoxyphenyl)-N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 134412328) has the molecular formula C19H17ClF2N2O3 and a molecular weight of 394.81 g/mol. Its IUPAC name is (3R,4R)-4-(4-chloro-3-methoxyphenyl)-N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-(4-chloro-3-methoxyphenyl)-N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
PubChem CID134412328
Molecular FormulaC19H17ClF2N2O3
Molecular Weight394.81 g/mol
Exact Mass394.09
IUPAC Name(3R,4R)-4-(4-chloro-3-methoxyphenyl)-N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCOc1cc([C@@H]2CN(C)C(=O)[C@H]2C(=O)Nc2cccc(F)c2F)ccc1Cl
InChIInChI=1S/C19H17ClF2N2O3/c1-24-9-11(10-6-7-12(20)15(8-10)27-2)16(19(24)26)18(25)23-14-5-3-4-13(21)17(14)22/h3-8,11,16H,9H2,1-2H3,(H,23,25)/t11-,16+/m0/s1
InChIKeyGXIBDWHFZHMHHX-MEDUHNTESA-N
XLogP3.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 53.44
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 (3R,4R)-4-(4-chloro-3-methoxyphenyl)-N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-4-(4-chloro-3-methoxyphenyl)-N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 134412328) is (3R,4R)-4-(4-chloro-3-methoxyphenyl)-N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-4-(4-chloro-3-methoxyphenyl)-N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-4-(4-chloro-3-methoxyphenyl)-N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is COc1cc([C@@H]2CN(C)C(=O)[C@H]2C(=O)Nc2cccc(F)c2F)ccc1Cl.
What is the InChIKey of (3R,4R)-4-(4-chloro-3-methoxyphenyl)-N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is GXIBDWHFZHMHHX-MEDUHNTESA-N. The full InChI is InChI=1S/C19H17ClF2N2O3/c1-24-9-11(10-6-7-12(20)15(8-10)27-2)16(19(24)26)18(25)23-14-5-3-4-13(21)17(14)22/h3-8,11,16H,9H2,1-2H3,(H,23,25)/t11-,16+/m0/s1.
What are the key properties of (3R,4R)-4-(4-chloro-3-methoxyphenyl)-N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
(3R,4R)-4-(4-chloro-3-methoxyphenyl)-N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 394.81 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(4-chloro-3-methoxyphenyl)-N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134412328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).