3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one

C27H33F2N3O5 — CID 58577003

About 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one

3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one (PubChem CID 58577003) has the molecular formula C27H33F2N3O5 and a molecular weight of 517.57 g/mol. Its IUPAC name is 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one
• PubChem CID: 58577003
• Molecular Formula: C27H33F2N3O5
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.24
• IUPAC Name: 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one
• SMILES: CCOc1cc(OC2CCN(C(=O)CCN3CCC(c4ccc(F)c(F)c4)CC3)CC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C27H33F2N3O5/c1-2-36-26-18-22(4-6-25(26)32(34)35)37-21-9-15-31(16-10-21)27(33)11-14-30-12-7-19(8-13-30)20-3-5-23(28)24(29)17-20/h3-6,17-19,21H,2,7-16H2,1H3
• InChIKey: LTMSPMHQIJSVFI-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 85.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one?

The IUPAC name of 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one (CID 58577003) is 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one is CCOc1cc(OC2CCN(C(=O)CCN3CCC(c4ccc(F)c(F)c4)CC3)CC2)ccc1[N+](=O)[O-].

What is the InChIKey of 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one?

The InChIKey is LTMSPMHQIJSVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N3O5/c1-2-36-26-18-22(4-6-25(26)32(34)35)37-21-9-15-31(16-10-21)27(33)11-14-30-12-7-19(8-13-30)20-3-5-23(28)24(29)17-20/h3-6,17-19,21H,2,7-16H2,1H3.

What are the key properties of 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one?

3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one has a molecular weight of 517.57 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58577003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).