8-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]octan-1-ol

C31H40F3NO2 — CID 158841731

About 8-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]octan-1-ol

8-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]octan-1-ol (PubChem CID 158841731) has the molecular formula C31H40F3NO2 and a molecular weight of 515.66 g/mol. Its IUPAC name is 8-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]octan-1-ol.

Molecular Properties

• Compound Name: 8-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]octan-1-ol
• PubChem CID: 158841731
• Molecular Formula: C31H40F3NO2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.30
• IUPAC Name: 8-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]octan-1-ol
• SMILES: C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(OCCCCCCCCO)cc2F)N1CC(C)(C)F
• InChI: InChI=1S/C31H40F3NO2/c1-21-16-25-24-13-9-8-12-22(24)17-26(25)30(35(21)20-31(2,3)34)29-27(32)18-23(19-28(29)33)37-15-11-7-5-4-6-10-14-36/h8-9,12-13,18-19,21,30,36H,4-7,10-11,14-17,20H2,1-3H3/t21-,30+/m1/s1
• InChIKey: IYIGANHGIWGEJU-DFXYEROKSA-N
• XLogP: 7.57
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]octan-1-ol?

The IUPAC name of 8-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]octan-1-ol (CID 158841731) is 8-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]octan-1-ol.

What is the SMILES notation for 8-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]octan-1-ol?

The canonical SMILES for 8-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]octan-1-ol is C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(OCCCCCCCCO)cc2F)N1CC(C)(C)F.

What is the InChIKey of 8-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]octan-1-ol?

The InChIKey is IYIGANHGIWGEJU-DFXYEROKSA-N. The full InChI is InChI=1S/C31H40F3NO2/c1-21-16-25-24-13-9-8-12-22(24)17-26(25)30(35(21)20-31(2,3)34)29-27(32)18-23(19-28(29)33)37-15-11-7-5-4-6-10-14-36/h8-9,12-13,18-19,21,30,36H,4-7,10-11,14-17,20H2,1-3H3/t21-,30+/m1/s1.

What are the key properties of 8-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]octan-1-ol?

8-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]octan-1-ol has a molecular weight of 515.66 g/mol, XLogP of 7.57, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]octan-1-ol is sourced from PubChem (CID 158841731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).