3-[[3-(benzenesulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide

C25H27F4N3O5S — CID 11959773

About 3-[[3-(benzenesulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide

3-[[3-(benzenesulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide (PubChem CID 11959773) has the molecular formula C25H27F4N3O5S and a molecular weight of 557.57 g/mol. Its IUPAC name is 3-[[3-(benzenesulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide.

Molecular Properties

• Compound Name: 3-[[3-(benzenesulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide
• PubChem CID: 11959773
• Molecular Formula: C25H27F4N3O5S
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.16
• IUPAC Name: 3-[[3-(benzenesulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide
• SMILES: CCC(NC(=O)C(CS(=O)(=O)c1ccccc1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C25H27F4N3O5S/c1-2-19(21(33)24(35)30-17-12-13-17)32-23(34)20(14-38(36,37)18-6-4-3-5-7-18)31-22(25(27,28)29)15-8-10-16(26)11-9-15/h3-11,17,19-20,22,31H,2,12-14H2,1H3,(H,30,35)(H,32,34)
• InChIKey: MOJHVVDAPIUDMR-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 121.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(benzenesulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide?

The IUPAC name of 3-[[3-(benzenesulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide (CID 11959773) is 3-[[3-(benzenesulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide.

What is the SMILES notation for 3-[[3-(benzenesulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide?

The canonical SMILES for 3-[[3-(benzenesulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide is CCC(NC(=O)C(CS(=O)(=O)c1ccccc1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1.

What is the InChIKey of 3-[[3-(benzenesulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide?

The InChIKey is MOJHVVDAPIUDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3O5S/c1-2-19(21(33)24(35)30-17-12-13-17)32-23(34)20(14-38(36,37)18-6-4-3-5-7-18)31-22(25(27,28)29)15-8-10-16(26)11-9-15/h3-11,17,19-20,22,31H,2,12-14H2,1H3,(H,30,35)(H,32,34).

What are the key properties of 3-[[3-(benzenesulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide?

3-[[3-(benzenesulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide has a molecular weight of 557.57 g/mol, XLogP of 2.60, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(benzenesulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide is sourced from PubChem (CID 11959773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).