6-(3,5-difluorophenyl)-5-[6-[2-[3-(3,3,3-trifluoropropylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

C33H42F5NO3S — CID 123407260

About 6-(3,5-difluorophenyl)-5-[6-[2-[3-(3,3,3-trifluoropropylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

6-(3,5-difluorophenyl)-5-[6-[2-[3-(3,3,3-trifluoropropylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 123407260) has the molecular formula C33H42F5NO3S and a molecular weight of 627.76 g/mol. Its IUPAC name is 6-(3,5-difluorophenyl)-5-[6-[2-[3-(3,3,3-trifluoropropylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

• Compound Name: 6-(3,5-difluorophenyl)-5-[6-[2-[3-(3,3,3-trifluoropropylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• PubChem CID: 123407260
• Molecular Formula: C33H42F5NO3S
• Molecular Weight: 627.76 g/mol
• Exact Mass: 627.28
• IUPAC Name: 6-(3,5-difluorophenyl)-5-[6-[2-[3-(3,3,3-trifluoropropylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• SMILES: O=S(=O)(CCCC1CCCN1CCCCCCC1=C(c2cc(F)cc(F)c2)CCCc2cc(O)ccc21)CCC(F)(F)F
• InChI: InChI=1S/C33H42F5NO3S/c34-26-20-25(21-27(35)23-26)30-12-5-8-24-22-29(40)13-14-31(24)32(30)11-3-1-2-4-16-39-17-6-9-28(39)10-7-18-43(41,42)19-15-33(36,37)38/h13-14,20-23,28,40H,1-12,15-19H2
• InChIKey: LYTZAYAGSMTBAD-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.76
LogP ≤ 5	8.48
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-(3,5-difluorophenyl)-5-[6-[2-[3-(3,3,3-trifluoropropylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The IUPAC name of 6-(3,5-difluorophenyl)-5-[6-[2-[3-(3,3,3-trifluoropropylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 123407260) is 6-(3,5-difluorophenyl)-5-[6-[2-[3-(3,3,3-trifluoropropylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

What is the SMILES notation for 6-(3,5-difluorophenyl)-5-[6-[2-[3-(3,3,3-trifluoropropylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The canonical SMILES for 6-(3,5-difluorophenyl)-5-[6-[2-[3-(3,3,3-trifluoropropylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is O=S(=O)(CCCC1CCCN1CCCCCCC1=C(c2cc(F)cc(F)c2)CCCc2cc(O)ccc21)CCC(F)(F)F.

What is the InChIKey of 6-(3,5-difluorophenyl)-5-[6-[2-[3-(3,3,3-trifluoropropylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The InChIKey is LYTZAYAGSMTBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F5NO3S/c34-26-20-25(21-27(35)23-26)30-12-5-8-24-22-29(40)13-14-31(24)32(30)11-3-1-2-4-16-39-17-6-9-28(39)10-7-18-43(41,42)19-15-33(36,37)38/h13-14,20-23,28,40H,1-12,15-19H2.

What are the key properties of 6-(3,5-difluorophenyl)-5-[6-[2-[3-(3,3,3-trifluoropropylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

6-(3,5-difluorophenyl)-5-[6-[2-[3-(3,3,3-trifluoropropylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 627.76 g/mol, XLogP of 8.48, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,5-difluorophenyl)-5-[6-[2-[3-(3,3,3-trifluoropropylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 123407260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).