(3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide

C21H22F2N2O3S — CID 134411796

IUPAC(3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCSc1ccccc1NC(=O)[C@H]1C(=O)N(C)C[C@@H]1c1cccc(COC(F)F)c1
InChIInChI=1S/C21H22F2N2O3S/c1-25-11-15(14-7-5-6-13(10-14)12-28-21(22)23)18(20(25)27)19(26)24-16-8-3-4-9-17(16)29-2/h3-10,15,18,21H,11-12H2,1-2H3,(H,24,26)/t15-,18+/m1/s1
InChIKeyFJFZWHSKLJILHZ-QAPCUYQASA-N
MW420.48 g/mol
LogP3.96
Rot. Bonds7

About (3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide

(3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 134411796) has the molecular formula C21H22F2N2O3S and a molecular weight of 420.48 g/mol. Its IUPAC name is (3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID134411796
Molecular FormulaC21H22F2N2O3S
Molecular Weight420.48 g/mol
Exact Mass420.13
IUPAC Name(3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCSc1ccccc1NC(=O)[C@H]1C(=O)N(C)C[C@@H]1c1cccc(COC(F)F)c1
InChIInChI=1S/C21H22F2N2O3S/c1-25-11-15(14-7-5-6-13(10-14)12-28-21(22)23)18(20(25)27)19(26)24-16-8-3-4-9-17(16)29-2/h3-10,15,18,21H,11-12H2,1-2H3,(H,24,26)/t15-,18+/m1/s1
InChIKeyFJFZWHSKLJILHZ-QAPCUYQASA-N
XLogP3.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide (CID 134411796) is (3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide is CSc1ccccc1NC(=O)[C@H]1C(=O)N(C)C[C@@H]1c1cccc(COC(F)F)c1.
What is the InChIKey of (3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is FJFZWHSKLJILHZ-QAPCUYQASA-N. The full InChI is InChI=1S/C21H22F2N2O3S/c1-25-11-15(14-7-5-6-13(10-14)12-28-21(22)23)18(20(25)27)19(26)24-16-8-3-4-9-17(16)29-2/h3-10,15,18,21H,11-12H2,1-2H3,(H,24,26)/t15-,18+/m1/s1.
What are the key properties of (3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide?
(3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 420.48 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134411796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).