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

C21H22F2N2O5S — CID 134411795

IUPAC(3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cccc(COC(F)F)c2)[C@@H](C(=O)Nc2ccccc2S(C)(=O)=O)C1=O
InChIInChI=1S/C21H22F2N2O5S/c1-25-11-15(14-7-5-6-13(10-14)12-30-21(22)23)18(20(25)27)19(26)24-16-8-3-4-9-17(16)31(2,28)29/h3-10,15,18,21H,11-12H2,1-2H3,(H,24,26)/t15-,18+/m1/s1
InChIKeyNVKVDVYIDBKUBV-QAPCUYQASA-N
MW452.48 g/mol
LogP2.64
Rot. Bonds7

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

(3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 134411795) has the molecular formula C21H22F2N2O5S and a molecular weight of 452.48 g/mol. Its IUPAC name is (3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID134411795
Molecular FormulaC21H22F2N2O5S
Molecular Weight452.48 g/mol
Exact Mass452.12
IUPAC Name(3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cccc(COC(F)F)c2)[C@@H](C(=O)Nc2ccccc2S(C)(=O)=O)C1=O
InChIInChI=1S/C21H22F2N2O5S/c1-25-11-15(14-7-5-6-13(10-14)12-30-21(22)23)18(20(25)27)19(26)24-16-8-3-4-9-17(16)31(2,28)29/h3-10,15,18,21H,11-12H2,1-2H3,(H,24,26)/t15-,18+/m1/s1
InChIKeyNVKVDVYIDBKUBV-QAPCUYQASA-N
XLogP2.64
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 134411796
(3S,4S)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxo-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 134416093
(3S,4S)-4-(3,5-difluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 134411677
(3S,4S)-4-(3-cyano-4-fluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 134412638
[2-fluoro-5-[4-[(2-fluorophenyl)carbamoyl]-1-methyl-5-oxopyrrolidin-3-yl]phenyl]thallium
CID 163597452
(3S,4S)-4-[4-(difluoromethoxy)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 134412111
(3S,4S)-4-(3-fluorophenyl)-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134416094
(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
N-(2,3-difluorophenyl)-4-(3-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134411805
(3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134411782
(3S,4S)-N-(3-chloro-2-methylsulfonylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412502
1-methyl-2-oxo-N-phenyl-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 146330092

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide (CID 134411795) is (3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide is CN1C[C@H](c2cccc(COC(F)F)c2)[C@@H](C(=O)Nc2ccccc2S(C)(=O)=O)C1=O.
What is the InChIKey of (3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is NVKVDVYIDBKUBV-QAPCUYQASA-N. The full InChI is InChI=1S/C21H22F2N2O5S/c1-25-11-15(14-7-5-6-13(10-14)12-30-21(22)23)18(20(25)27)19(26)24-16-8-3-4-9-17(16)31(2,28)29/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-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide?
(3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 452.48 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134411795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).