[(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate

C₃₉H₄₈F₂N₂O₅ — CID 155766606

About [(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate

[(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate (PubChem CID 155766606) has the molecular formula C₃₉H₄₈F₂N₂O₅ and a molecular weight of 662.82 g/mol. Its IUPAC name is [(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate.

Molecular Properties

• Compound Name: [(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate
• PubChem CID: 155766606
• Molecular Formula: C₃₉H₄₈F₂N₂O₅
• Molecular Weight: 662.82 g/mol
• Exact Mass: 662.35
• IUPAC Name: [(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate
• SMILES: COc1cc(OCc2cccc(-c3cccc(OCCCN4CCC(F)(F)C4)c3C)c2C)c2c(c1CN1CCCC[C@H]1OC=O)CCC2
• InChI: InChI=1S/C39H48F2N2O5/c1-27-29(10-6-11-30(27)31-12-8-15-35(28(31)2)46-21-9-18-42-20-17-39(40,41)25-42)24-47-37-22-36(45-3)34(32-13-7-14-33(32)37)23-43-19-5-4-16-38(43)48-26-44/h6,8,10-12,15,22,26,38H,4-5,7,9,13-14,16-21,23-25H2,1-3H3/t38-/m1/s1
• InChIKey: QXCFSJBYCRGQJR-KXQOOQHDSA-N
• XLogP: 7.64
• TPSA: 60.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.82
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate?

The IUPAC name of [(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate (CID 155766606) is [(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate.

What is the SMILES notation for [(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate?

The canonical SMILES for [(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate is COc1cc(OCc2cccc(-c3cccc(OCCCN4CCC(F)(F)C4)c3C)c2C)c2c(c1CN1CCCC[C@H]1OC=O)CCC2.

What is the InChIKey of [(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate?

The InChIKey is QXCFSJBYCRGQJR-KXQOOQHDSA-N. The full InChI is InChI=1S/C39H48F2N2O5/c1-27-29(10-6-11-30(27)31-12-8-15-35(28(31)2)46-21-9-18-42-20-17-39(40,41)25-42)24-47-37-22-36(45-3)34(32-13-7-14-33(32)37)23-43-19-5-4-16-38(43)48-26-44/h6,8,10-12,15,22,26,38H,4-5,7,9,13-14,16-21,23-25H2,1-3H3/t38-/m1/s1.

What are the key properties of [(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate?

[(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate has a molecular weight of 662.82 g/mol, XLogP of 7.64, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate is sourced from PubChem (CID 155766606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155766606 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.