1-[4-[3-[4-[bis(2,4-difluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone

C30H31F4NO3 — CID 15093862

About 1-[4-[3-[4-[bis(2,4-difluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone

1-[4-[3-[4-[bis(2,4-difluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (PubChem CID 15093862) has the molecular formula C30H31F4NO3 and a molecular weight of 529.57 g/mol. Its IUPAC name is 1-[4-[3-[4-[bis(2,4-difluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[4-[bis(2,4-difluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
• PubChem CID: 15093862
• Molecular Formula: C30H31F4NO3
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.22
• IUPAC Name: 1-[4-[3-[4-[bis(2,4-difluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
• SMILES: COc1cc(C(C)=O)ccc1OCCCN1CCC(C(c2ccc(F)cc2F)c2ccc(F)cc2F)CC1
• InChI: InChI=1S/C30H31F4NO3/c1-19(36)21-4-9-28(29(16-21)37-2)38-15-3-12-35-13-10-20(11-14-35)30(24-7-5-22(31)17-26(24)33)25-8-6-23(32)18-27(25)34/h4-9,16-18,20,30H,3,10-15H2,1-2H3
• InChIKey: HPUPORXOVFFDTA-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	6.77
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 1-[4-[3-[4-[bis(2,4-difluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?

The IUPAC name of 1-[4-[3-[4-[bis(2,4-difluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (CID 15093862) is 1-[4-[3-[4-[bis(2,4-difluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.

What is the SMILES notation for 1-[4-[3-[4-[bis(2,4-difluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?

The canonical SMILES for 1-[4-[3-[4-[bis(2,4-difluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCCCN1CCC(C(c2ccc(F)cc2F)c2ccc(F)cc2F)CC1.

What is the InChIKey of 1-[4-[3-[4-[bis(2,4-difluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?

The InChIKey is HPUPORXOVFFDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4NO3/c1-19(36)21-4-9-28(29(16-21)37-2)38-15-3-12-35-13-10-20(11-14-35)30(24-7-5-22(31)17-26(24)33)25-8-6-23(32)18-27(25)34/h4-9,16-18,20,30H,3,10-15H2,1-2H3.

What are the key properties of 1-[4-[3-[4-[bis(2,4-difluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?

1-[4-[3-[4-[bis(2,4-difluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 529.57 g/mol, XLogP of 6.77, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-[bis(2,4-difluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 15093862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).