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

C32H42F5NO3S — CID 70652573

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

6-(3,4-difluorophenyl)-5-[6-[methyl-[5-(3,3,3-trifluoropropylsulfonyl)pentyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 70652573) has the molecular formula C32H42F5NO3S and a molecular weight of 615.75 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)-5-[6-[methyl-[5-(3,3,3-trifluoropropylsulfonyl)pentyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

• Compound Name: 6-(3,4-difluorophenyl)-5-[6-[methyl-[5-(3,3,3-trifluoropropylsulfonyl)pentyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• PubChem CID: 70652573
• Molecular Formula: C32H42F5NO3S
• Molecular Weight: 615.75 g/mol
• Exact Mass: 615.28
• IUPAC Name: 6-(3,4-difluorophenyl)-5-[6-[methyl-[5-(3,3,3-trifluoropropylsulfonyl)pentyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• SMILES: CN(CCCCCCC1=C(c2ccc(F)c(F)c2)CCCc2cc(O)ccc21)CCCCCS(=O)(=O)CCC(F)(F)F
• InChI: InChI=1S/C32H42F5NO3S/c1-38(19-7-4-8-20-42(40,41)21-17-32(35,36)37)18-6-3-2-5-11-29-27(25-13-16-30(33)31(34)23-25)12-9-10-24-22-26(39)14-15-28(24)29/h13-16,22-23,39H,2-12,17-21H2,1H3
• InChIKey: CIDJAOVQFXMSBO-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-(3,4-difluorophenyl)-5-[6-[methyl-[5-(3,3,3-trifluoropropylsulfonyl)pentyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The IUPAC name of 6-(3,4-difluorophenyl)-5-[6-[methyl-[5-(3,3,3-trifluoropropylsulfonyl)pentyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 70652573) is 6-(3,4-difluorophenyl)-5-[6-[methyl-[5-(3,3,3-trifluoropropylsulfonyl)pentyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

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

The canonical SMILES for 6-(3,4-difluorophenyl)-5-[6-[methyl-[5-(3,3,3-trifluoropropylsulfonyl)pentyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is CN(CCCCCCC1=C(c2ccc(F)c(F)c2)CCCc2cc(O)ccc21)CCCCCS(=O)(=O)CCC(F)(F)F.

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

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

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

6-(3,4-difluorophenyl)-5-[6-[methyl-[5-(3,3,3-trifluoropropylsulfonyl)pentyl]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-(3,4-difluorophenyl)-5-[6-[methyl-[5-(3,3,3-trifluoropropylsulfonyl)pentyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 70652573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).