1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

C26H31F3N4O5 — CID 70645022

About 1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 70645022) has the molecular formula C26H31F3N4O5 and a molecular weight of 536.55 g/mol. Its IUPAC name is 1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
• PubChem CID: 70645022
• Molecular Formula: C26H31F3N4O5
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.22
• IUPAC Name: 1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
• SMILES: COc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C26H31F3N4O5/c1-37-24-18-22(6-7-23(24)33(35)36)38-21-8-12-32(13-9-21)25(34)10-11-30-14-16-31(17-15-30)20-4-2-19(3-5-20)26(27,28)29/h2-7,18,21H,8-17H2,1H3
• InChIKey: ZZFDWYZSJGAAKI-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 88.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	4.20
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 1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (CID 70645022) is 1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.

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

The canonical SMILES for 1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is COc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)ccc1[N+](=O)[O-].

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

The InChIKey is ZZFDWYZSJGAAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O5/c1-37-24-18-22(6-7-23(24)33(35)36)38-21-8-12-32(13-9-21)25(34)10-11-30-14-16-31(17-15-30)20-4-2-19(3-5-20)26(27,28)29/h2-7,18,21H,8-17H2,1H3.

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

1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 536.55 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 70645022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).