(2S)-2-benzyl-N-methyl-4-oxo-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]azetidine-1-carboxamide

C20H19F3N2O3S — CID 10812244

IUPAC(2S)-2-benzyl-N-methyl-4-oxo-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]azetidine-1-carboxamide
SMILESCN(Cc1ccc(S(=O)C(F)(F)F)cc1)C(=O)N1C(=O)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H19F3N2O3S/c1-24(13-15-7-9-17(10-8-15)29(28)20(21,22)23)19(27)25-16(12-18(25)26)11-14-5-3-2-4-6-14/h2-10,16H,11-13H2,1H3/t16-,29?/m0/s1
InChIKeyCVMXFRQGRMMRMB-NUZMYHNKSA-N
MW424.44 g/mol
LogP3.71
Rot. Bonds5

About (2S)-2-benzyl-N-methyl-4-oxo-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]azetidine-1-carboxamide

(2S)-2-benzyl-N-methyl-4-oxo-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]azetidine-1-carboxamide (PubChem CID 10812244) has the molecular formula C20H19F3N2O3S and a molecular weight of 424.44 g/mol. Its IUPAC name is (2S)-2-benzyl-N-methyl-4-oxo-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]azetidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-benzyl-N-methyl-4-oxo-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]azetidine-1-carboxamide
PubChem CID10812244
Molecular FormulaC20H19F3N2O3S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC Name(2S)-2-benzyl-N-methyl-4-oxo-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]azetidine-1-carboxamide
SMILESCN(Cc1ccc(S(=O)C(F)(F)F)cc1)C(=O)N1C(=O)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H19F3N2O3S/c1-24(13-15-7-9-17(10-8-15)29(28)20(21,22)23)19(27)25-16(12-18(25)26)11-14-5-3-2-4-6-14/h2-10,16H,11-13H2,1H3/t16-,29?/m0/s1
InChIKeyCVMXFRQGRMMRMB-NUZMYHNKSA-N
XLogP3.71
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-N-methyl-4-oxo-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]azetidine-1-carboxamide?
The IUPAC name of (2S)-2-benzyl-N-methyl-4-oxo-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]azetidine-1-carboxamide (CID 10812244) is (2S)-2-benzyl-N-methyl-4-oxo-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]azetidine-1-carboxamide.
What is the SMILES notation for (2S)-2-benzyl-N-methyl-4-oxo-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]azetidine-1-carboxamide?
The canonical SMILES for (2S)-2-benzyl-N-methyl-4-oxo-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]azetidine-1-carboxamide is CN(Cc1ccc(S(=O)C(F)(F)F)cc1)C(=O)N1C(=O)C[C@@H]1Cc1ccccc1.
What is the InChIKey of (2S)-2-benzyl-N-methyl-4-oxo-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]azetidine-1-carboxamide?
The InChIKey is CVMXFRQGRMMRMB-NUZMYHNKSA-N. The full InChI is InChI=1S/C20H19F3N2O3S/c1-24(13-15-7-9-17(10-8-15)29(28)20(21,22)23)19(27)25-16(12-18(25)26)11-14-5-3-2-4-6-14/h2-10,16H,11-13H2,1H3/t16-,29?/m0/s1.
What are the key properties of (2S)-2-benzyl-N-methyl-4-oxo-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]azetidine-1-carboxamide?
(2S)-2-benzyl-N-methyl-4-oxo-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]azetidine-1-carboxamide has a molecular weight of 424.44 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-N-methyl-4-oxo-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]azetidine-1-carboxamide is sourced from PubChem (CID 10812244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).