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

C30H39F4NO3S — CID 56592150

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

6-(4-fluorophenyl)-5-[6-[methyl-[3-(3,3,3-trifluoropropylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 56592150) has the molecular formula C30H39F4NO3S and a molecular weight of 569.71 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-5-[6-[methyl-[3-(3,3,3-trifluoropropylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

• Compound Name: 6-(4-fluorophenyl)-5-[6-[methyl-[3-(3,3,3-trifluoropropylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• PubChem CID: 56592150
• Molecular Formula: C30H39F4NO3S
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.26
• IUPAC Name: 6-(4-fluorophenyl)-5-[6-[methyl-[3-(3,3,3-trifluoropropylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• SMILES: CN(CCCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)ccc21)CCCS(=O)(=O)CCC(F)(F)F
• InChI: InChI=1S/C30H39F4NO3S/c1-35(19-7-20-39(37,38)21-17-30(32,33)34)18-5-3-2-4-9-29-27(23-11-13-25(31)14-12-23)10-6-8-24-22-26(36)15-16-28(24)29/h11-16,22,36H,2-10,17-21H2,1H3
• InChIKey: WPWVLAFEJAFQAU-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	7.42
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-(4-fluorophenyl)-5-[6-[methyl-[3-(3,3,3-trifluoropropylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The IUPAC name of 6-(4-fluorophenyl)-5-[6-[methyl-[3-(3,3,3-trifluoropropylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 56592150) is 6-(4-fluorophenyl)-5-[6-[methyl-[3-(3,3,3-trifluoropropylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

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

The canonical SMILES for 6-(4-fluorophenyl)-5-[6-[methyl-[3-(3,3,3-trifluoropropylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is CN(CCCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)ccc21)CCCS(=O)(=O)CCC(F)(F)F.

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

The InChIKey is WPWVLAFEJAFQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F4NO3S/c1-35(19-7-20-39(37,38)21-17-30(32,33)34)18-5-3-2-4-9-29-27(23-11-13-25(31)14-12-23)10-6-8-24-22-26(36)15-16-28(24)29/h11-16,22,36H,2-10,17-21H2,1H3.

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

6-(4-fluorophenyl)-5-[6-[methyl-[3-(3,3,3-trifluoropropylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 569.71 g/mol, XLogP of 7.42, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)-5-[6-[methyl-[3-(3,3,3-trifluoropropylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 56592150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).