methyl 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]benzoate

C36H40F3NO3 — CID 159536862

About methyl 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]benzoate

methyl 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]benzoate (PubChem CID 159536862) has the molecular formula C36H40F3NO3 and a molecular weight of 591.71 g/mol. Its IUPAC name is methyl 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]benzoate.

Molecular Properties

• Compound Name: methyl 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]benzoate
• PubChem CID: 159536862
• Molecular Formula: C36H40F3NO3
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.30
• IUPAC Name: methyl 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]benzoate
• SMILES: COC(=O)c1ccc(CCCCCOc2cc(F)c([C@@H]3C4=C(C[C@@H](C)N3CC(C)(C)F)c3ccccc3C4)c(F)c2)cc1
• InChI: InChI=1S/C36H40F3NO3/c1-23-18-29-28-12-8-7-11-26(28)19-30(29)34(40(23)22-36(2,3)39)33-31(37)20-27(21-32(33)38)43-17-9-5-6-10-24-13-15-25(16-14-24)35(41)42-4/h7-8,11-16,20-21,23,34H,5-6,9-10,17-19,22H2,1-4H3/t23-,34+/m1/s1
• InChIKey: MDRXMASXYOZBQQ-NHOCJEJCSA-N
• XLogP: 8.44
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 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]benzoate?

The IUPAC name of methyl 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]benzoate (CID 159536862) is methyl 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]benzoate.

What is the SMILES notation for methyl 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]benzoate?

The canonical SMILES for methyl 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]benzoate is COC(=O)c1ccc(CCCCCOc2cc(F)c([C@@H]3C4=C(C[C@@H](C)N3CC(C)(C)F)c3ccccc3C4)c(F)c2)cc1.

What is the InChIKey of methyl 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]benzoate?

The InChIKey is MDRXMASXYOZBQQ-NHOCJEJCSA-N. The full InChI is InChI=1S/C36H40F3NO3/c1-23-18-29-28-12-8-7-11-26(28)19-30(29)34(40(23)22-36(2,3)39)33-31(37)20-27(21-32(33)38)43-17-9-5-6-10-24-13-15-25(16-14-24)35(41)42-4/h7-8,11-16,20-21,23,34H,5-6,9-10,17-19,22H2,1-4H3/t23-,34+/m1/s1.

What are the key properties of methyl 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]benzoate?

methyl 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]benzoate has a molecular weight of 591.71 g/mol, XLogP of 8.44, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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]benzoate is sourced from PubChem (CID 159536862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).