6-(4-fluorophenyl)-5-[5-[2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

C34H45F4NO3S — CID 123213300

About 6-(4-fluorophenyl)-5-[5-[2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

6-(4-fluorophenyl)-5-[5-[2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 123213300) has the molecular formula C34H45F4NO3S and a molecular weight of 623.80 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-5-[5-[2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

• Compound Name: 6-(4-fluorophenyl)-5-[5-[2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• PubChem CID: 123213300
• Molecular Formula: C34H45F4NO3S
• Molecular Weight: 623.80 g/mol
• Exact Mass: 623.31
• IUPAC Name: 6-(4-fluorophenyl)-5-[5-[2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• SMILES: O=S(=O)(CCCCC(F)(F)F)CCCC1CCCN1CCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)ccc21
• InChI: InChI=1S/C34H45F4NO3S/c35-28-16-14-26(15-17-28)31-13-6-9-27-25-30(40)18-19-32(27)33(31)12-2-1-4-21-39-22-7-10-29(39)11-8-24-43(41,42)23-5-3-20-34(36,37)38/h14-19,25,29,40H,1-13,20-24H2
• InChIKey: MKAYLFSLFBSRMZ-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.80
LogP ≤ 5	8.73
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-[5-[2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The IUPAC name of 6-(4-fluorophenyl)-5-[5-[2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 123213300) is 6-(4-fluorophenyl)-5-[5-[2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

What is the SMILES notation for 6-(4-fluorophenyl)-5-[5-[2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The canonical SMILES for 6-(4-fluorophenyl)-5-[5-[2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is O=S(=O)(CCCCC(F)(F)F)CCCC1CCCN1CCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)ccc21.

What is the InChIKey of 6-(4-fluorophenyl)-5-[5-[2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The InChIKey is MKAYLFSLFBSRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F4NO3S/c35-28-16-14-26(15-17-28)31-13-6-9-27-25-30(40)18-19-32(27)33(31)12-2-1-4-21-39-22-7-10-29(39)11-8-24-43(41,42)23-5-3-20-34(36,37)38/h14-19,25,29,40H,1-13,20-24H2.

What are the key properties of 6-(4-fluorophenyl)-5-[5-[2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

6-(4-fluorophenyl)-5-[5-[2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 623.80 g/mol, XLogP of 8.73, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)-5-[5-[2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 123213300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).