methyl 4-[4-[3-[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]propyl]piperazin-1-yl]butanoate

C35H46F3N3O3 — CID 159114495

About methyl 4-[4-[3-[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]propyl]piperazin-1-yl]butanoate

methyl 4-[4-[3-[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]propyl]piperazin-1-yl]butanoate (PubChem CID 159114495) has the molecular formula C35H46F3N3O3 and a molecular weight of 613.76 g/mol. Its IUPAC name is methyl 4-[4-[3-[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]propyl]piperazin-1-yl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[4-[3-[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]propyl]piperazin-1-yl]butanoate
• PubChem CID: 159114495
• Molecular Formula: C35H46F3N3O3
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.35
• IUPAC Name: methyl 4-[4-[3-[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]propyl]piperazin-1-yl]butanoate
• SMILES: COC(=O)CCCN1CCN(CCCOc2cc(F)c([C@@H]3C4=C(C[C@@H](C)N3CC(C)(C)F)c3ccccc3C4)c(F)c2)CC1
• InChI: InChI=1S/C35H46F3N3O3/c1-24-19-28-27-10-6-5-9-25(27)20-29(28)34(41(24)23-35(2,3)38)33-30(36)21-26(22-31(33)37)44-18-8-13-40-16-14-39(15-17-40)12-7-11-32(42)43-4/h5-6,9-10,21-22,24,34H,7-8,11-20,23H2,1-4H3/t24-,34+/m1/s1
• InChIKey: KEXIMTIICQDAML-ZWVRTZEQSA-N
• XLogP: 6.20
• TPSA: 45.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-[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]propyl]piperazin-1-yl]butanoate?

The IUPAC name of methyl 4-[4-[3-[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]propyl]piperazin-1-yl]butanoate (CID 159114495) is methyl 4-[4-[3-[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]propyl]piperazin-1-yl]butanoate.

What is the SMILES notation for methyl 4-[4-[3-[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]propyl]piperazin-1-yl]butanoate?

The canonical SMILES for methyl 4-[4-[3-[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]propyl]piperazin-1-yl]butanoate is COC(=O)CCCN1CCN(CCCOc2cc(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-[4-[3-[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]propyl]piperazin-1-yl]butanoate?

The InChIKey is KEXIMTIICQDAML-ZWVRTZEQSA-N. The full InChI is InChI=1S/C35H46F3N3O3/c1-24-19-28-27-10-6-5-9-25(27)20-29(28)34(41(24)23-35(2,3)38)33-30(36)21-26(22-31(33)37)44-18-8-13-40-16-14-39(15-17-40)12-7-11-32(42)43-4/h5-6,9-10,21-22,24,34H,7-8,11-20,23H2,1-4H3/t24-,34+/m1/s1.

What are the key properties of methyl 4-[4-[3-[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]propyl]piperazin-1-yl]butanoate?

methyl 4-[4-[3-[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]propyl]piperazin-1-yl]butanoate has a molecular weight of 613.76 g/mol, XLogP of 6.20, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[3-[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]propyl]piperazin-1-yl]butanoate is sourced from PubChem (CID 159114495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).