4-[5-[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]pentyl]benzoic acid

C35H38F3NO3 — CID 162229995

About 4-[5-[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]pentyl]benzoic acid

4-[5-[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]pentyl]benzoic acid (PubChem CID 162229995) has the molecular formula C35H38F3NO3 and a molecular weight of 577.69 g/mol. Its IUPAC name is 4-[5-[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]pentyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[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]pentyl]benzoic acid
• PubChem CID: 162229995
• Molecular Formula: C35H38F3NO3
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.28
• IUPAC Name: 4-[5-[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]pentyl]benzoic acid
• SMILES: C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(OCCCCCc3ccc(C(=O)O)cc3)cc2F)N1CC(C)(C)F
• InChI: InChI=1S/C35H38F3NO3/c1-22-17-28-27-11-7-6-10-25(27)18-29(28)33(39(22)21-35(2,3)38)32-30(36)19-26(20-31(32)37)42-16-8-4-5-9-23-12-14-24(15-13-23)34(40)41/h6-7,10-15,19-20,22,33H,4-5,8-9,16-18,21H2,1-3H3,(H,40,41)/t22-,33+/m1/s1
• InChIKey: ZVHGTGXLOPRAKK-NBLPZQPVSA-N
• XLogP: 8.35
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	8.35
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 4-[5-[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]pentyl]benzoic acid?

The IUPAC name of 4-[5-[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]pentyl]benzoic acid (CID 162229995) is 4-[5-[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]pentyl]benzoic acid.

What is the SMILES notation for 4-[5-[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]pentyl]benzoic acid?

The canonical SMILES for 4-[5-[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]pentyl]benzoic acid is C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(OCCCCCc3ccc(C(=O)O)cc3)cc2F)N1CC(C)(C)F.

What is the InChIKey of 4-[5-[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]pentyl]benzoic acid?

The InChIKey is ZVHGTGXLOPRAKK-NBLPZQPVSA-N. The full InChI is InChI=1S/C35H38F3NO3/c1-22-17-28-27-11-7-6-10-25(27)18-29(28)33(39(22)21-35(2,3)38)32-30(36)19-26(20-31(32)37)42-16-8-4-5-9-23-12-14-24(15-13-23)34(40)41/h6-7,10-15,19-20,22,33H,4-5,8-9,16-18,21H2,1-3H3,(H,40,41)/t22-,33+/m1/s1.

What are the key properties of 4-[5-[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]pentyl]benzoic acid?

4-[5-[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]pentyl]benzoic acid has a molecular weight of 577.69 g/mol, XLogP of 8.35, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[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]pentyl]benzoic acid is sourced from PubChem (CID 162229995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).