3-methylsulfonyl-1-(4-nitrophenyl)-1-[3-(1,3-oxazol-5-yl)anilino]-1-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]propan-2-one

C30H26F3N3O6S — CID 69260418

About 3-methylsulfonyl-1-(4-nitrophenyl)-1-[3-(1,3-oxazol-5-yl)anilino]-1-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]propan-2-one

3-methylsulfonyl-1-(4-nitrophenyl)-1-[3-(1,3-oxazol-5-yl)anilino]-1-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]propan-2-one (PubChem CID 69260418) has the molecular formula C30H26F3N3O6S and a molecular weight of 613.61 g/mol. Its IUPAC name is 3-methylsulfonyl-1-(4-nitrophenyl)-1-[3-(1,3-oxazol-5-yl)anilino]-1-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]propan-2-one.

Molecular Properties

• Compound Name: 3-methylsulfonyl-1-(4-nitrophenyl)-1-[3-(1,3-oxazol-5-yl)anilino]-1-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]propan-2-one
• PubChem CID: 69260418
• Molecular Formula: C30H26F3N3O6S
• Molecular Weight: 613.61 g/mol
• Exact Mass: 613.15
• IUPAC Name: 3-methylsulfonyl-1-(4-nitrophenyl)-1-[3-(1,3-oxazol-5-yl)anilino]-1-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]propan-2-one
• SMILES: CS(=O)(=O)CC(=O)C(Nc1cccc(-c2cnco2)c1)(c1ccc([N+](=O)[O-])cc1)C1(c2ccccc2C(F)(F)F)CCC1
• InChI: InChI=1S/C30H26F3N3O6S/c1-43(40,41)18-27(37)29(21-10-12-23(13-11-21)36(38)39,35-22-7-4-6-20(16-22)26-17-34-19-42-26)28(14-5-15-28)24-8-2-3-9-25(24)30(31,32)33/h2-4,6-13,16-17,19,35H,5,14-15,18H2,1H3
• InChIKey: MCLJSYBIUKROLZ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 132.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.61
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-(4-nitrophenyl)-1-[3-(1,3-oxazol-5-yl)anilino]-1-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]propan-2-one?

The IUPAC name of 3-methylsulfonyl-1-(4-nitrophenyl)-1-[3-(1,3-oxazol-5-yl)anilino]-1-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]propan-2-one (CID 69260418) is 3-methylsulfonyl-1-(4-nitrophenyl)-1-[3-(1,3-oxazol-5-yl)anilino]-1-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]propan-2-one.

What is the SMILES notation for 3-methylsulfonyl-1-(4-nitrophenyl)-1-[3-(1,3-oxazol-5-yl)anilino]-1-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]propan-2-one?

The canonical SMILES for 3-methylsulfonyl-1-(4-nitrophenyl)-1-[3-(1,3-oxazol-5-yl)anilino]-1-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]propan-2-one is CS(=O)(=O)CC(=O)C(Nc1cccc(-c2cnco2)c1)(c1ccc([N+](=O)[O-])cc1)C1(c2ccccc2C(F)(F)F)CCC1.

What is the InChIKey of 3-methylsulfonyl-1-(4-nitrophenyl)-1-[3-(1,3-oxazol-5-yl)anilino]-1-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]propan-2-one?

The InChIKey is MCLJSYBIUKROLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O6S/c1-43(40,41)18-27(37)29(21-10-12-23(13-11-21)36(38)39,35-22-7-4-6-20(16-22)26-17-34-19-42-26)28(14-5-15-28)24-8-2-3-9-25(24)30(31,32)33/h2-4,6-13,16-17,19,35H,5,14-15,18H2,1H3.

What are the key properties of 3-methylsulfonyl-1-(4-nitrophenyl)-1-[3-(1,3-oxazol-5-yl)anilino]-1-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]propan-2-one?

3-methylsulfonyl-1-(4-nitrophenyl)-1-[3-(1,3-oxazol-5-yl)anilino]-1-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]propan-2-one has a molecular weight of 613.61 g/mol, XLogP of 6.31, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylsulfonyl-1-(4-nitrophenyl)-1-[3-(1,3-oxazol-5-yl)anilino]-1-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]propan-2-one is sourced from PubChem (CID 69260418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).