6-(2,4-difluorophenyl)-5-[6-[methyl-[3-(5,5,5-trifluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

C32H42F5NO3S — CID 70652025

About 6-(2,4-difluorophenyl)-5-[6-[methyl-[3-(5,5,5-trifluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

6-(2,4-difluorophenyl)-5-[6-[methyl-[3-(5,5,5-trifluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 70652025) has the molecular formula C32H42F5NO3S and a molecular weight of 615.75 g/mol. Its IUPAC name is 6-(2,4-difluorophenyl)-5-[6-[methyl-[3-(5,5,5-trifluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

• Compound Name: 6-(2,4-difluorophenyl)-5-[6-[methyl-[3-(5,5,5-trifluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• PubChem CID: 70652025
• Molecular Formula: C32H42F5NO3S
• Molecular Weight: 615.75 g/mol
• Exact Mass: 615.28
• IUPAC Name: 6-(2,4-difluorophenyl)-5-[6-[methyl-[3-(5,5,5-trifluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• SMILES: CN(CCCCCCC1=C(c2ccc(F)cc2F)CCCc2cc(O)ccc21)CCCS(=O)(=O)CCCCC(F)(F)F
• InChI: InChI=1S/C32H42F5NO3S/c1-38(19-9-21-42(40,41)20-7-5-17-32(35,36)37)18-6-3-2-4-11-28-27-16-14-26(39)22-24(27)10-8-12-29(28)30-15-13-25(33)23-31(30)34/h13-16,22-23,39H,2-12,17-21H2,1H3
• InChIKey: OTVCZXWRTSHXOO-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.75
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenyl)-5-[6-[methyl-[3-(5,5,5-trifluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The IUPAC name of 6-(2,4-difluorophenyl)-5-[6-[methyl-[3-(5,5,5-trifluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 70652025) is 6-(2,4-difluorophenyl)-5-[6-[methyl-[3-(5,5,5-trifluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

What is the SMILES notation for 6-(2,4-difluorophenyl)-5-[6-[methyl-[3-(5,5,5-trifluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The canonical SMILES for 6-(2,4-difluorophenyl)-5-[6-[methyl-[3-(5,5,5-trifluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is CN(CCCCCCC1=C(c2ccc(F)cc2F)CCCc2cc(O)ccc21)CCCS(=O)(=O)CCCCC(F)(F)F.

What is the InChIKey of 6-(2,4-difluorophenyl)-5-[6-[methyl-[3-(5,5,5-trifluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The InChIKey is OTVCZXWRTSHXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F5NO3S/c1-38(19-9-21-42(40,41)20-7-5-17-32(35,36)37)18-6-3-2-4-11-28-27-16-14-26(39)22-24(27)10-8-12-29(28)30-15-13-25(33)23-31(30)34/h13-16,22-23,39H,2-12,17-21H2,1H3.

What are the key properties of 6-(2,4-difluorophenyl)-5-[6-[methyl-[3-(5,5,5-trifluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

6-(2,4-difluorophenyl)-5-[6-[methyl-[3-(5,5,5-trifluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 615.75 g/mol, XLogP of 8.34, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,4-difluorophenyl)-5-[6-[methyl-[3-(5,5,5-trifluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 70652025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).