1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide

C32H33F4N3O4S — CID 118112819

About 1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide

1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide (PubChem CID 118112819) has the molecular formula C32H33F4N3O4S and a molecular weight of 631.69 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
• PubChem CID: 118112819
• Molecular Formula: C32H33F4N3O4S
• Molecular Weight: 631.69 g/mol
• Exact Mass: 631.21
• IUPAC Name: 1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
• SMILES: CC(C)=CCC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)Nc3cncc(C)c3)cc2C12CCC(O)(C(F)(F)F)CC2
• InChI: InChI=1S/C32H33F4N3O4S/c1-20(2)4-11-28-30(12-14-31(41,15-13-30)32(34,35)36)26-17-22(29(40)38-24-16-21(3)18-37-19-24)5-10-27(26)39(28)44(42,43)25-8-6-23(33)7-9-25/h4-10,16-19,28,41H,11-15H2,1-3H3,(H,38,40)
• InChIKey: WYRUOUNXHWLMRK-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.69
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?

The IUPAC name of 1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide (CID 118112819) is 1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide.

What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?

The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide is CC(C)=CCC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)Nc3cncc(C)c3)cc2C12CCC(O)(C(F)(F)F)CC2.

What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?

The InChIKey is WYRUOUNXHWLMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F4N3O4S/c1-20(2)4-11-28-30(12-14-31(41,15-13-30)32(34,35)36)26-17-22(29(40)38-24-16-21(3)18-37-19-24)5-10-27(26)39(28)44(42,43)25-8-6-23(33)7-9-25/h4-10,16-19,28,41H,11-15H2,1-3H3,(H,38,40).

What are the key properties of 1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?

1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide has a molecular weight of 631.69 g/mol, XLogP of 6.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide is sourced from PubChem (CID 118112819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).