3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one

C25H30F2N4O5 — CID 58576339

About 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one

3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one (PubChem CID 58576339) has the molecular formula C25H30F2N4O5 and a molecular weight of 504.53 g/mol. Its IUPAC name is 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one
• PubChem CID: 58576339
• Molecular Formula: C25H30F2N4O5
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.22
• IUPAC Name: 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one
• SMILES: COc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(F)cc4F)CC3)CC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C25H30F2N4O5/c1-35-24-17-20(3-5-23(24)31(33)34)36-19-6-10-30(11-7-19)25(32)8-9-28-12-14-29(15-13-28)22-4-2-18(26)16-21(22)27/h2-5,16-17,19H,6-15H2,1H3
• InChIKey: MGUJPFBGCCODNQ-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 88.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one?

The IUPAC name of 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one (CID 58576339) is 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one is COc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(F)cc4F)CC3)CC2)ccc1[N+](=O)[O-].

What is the InChIKey of 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one?

The InChIKey is MGUJPFBGCCODNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4O5/c1-35-24-17-20(3-5-23(24)31(33)34)36-19-6-10-30(11-7-19)25(32)8-9-28-12-14-29(15-13-28)22-4-2-18(26)16-21(22)27/h2-5,16-17,19H,6-15H2,1H3.

What are the key properties of 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one?

3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one has a molecular weight of 504.53 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).