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

C33H37F3N4O6 — CID 58576291

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

1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one (PubChem CID 58576291) has the molecular formula C33H37F3N4O6 and a molecular weight of 642.68 g/mol. Its IUPAC name is 1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one
• PubChem CID: 58576291
• Molecular Formula: C33H37F3N4O6
• Molecular Weight: 642.68 g/mol
• Exact Mass: 642.27
• IUPAC Name: 1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one
• SMILES: COc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(OCc5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C33H37F3N4O6/c1-44-31-22-29(10-11-30(31)40(42)43)46-28-12-16-39(17-13-28)32(41)14-15-37-18-20-38(21-19-37)26-6-8-27(9-7-26)45-23-24-2-4-25(5-3-24)33(34,35)36/h2-11,22,28H,12-21,23H2,1H3
• InChIKey: GZXZWYHVBFIUTR-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 97.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.68
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one (CID 58576291) is 1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]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-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one is COc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(OCc5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)ccc1[N+](=O)[O-].

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

The InChIKey is GZXZWYHVBFIUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N4O6/c1-44-31-22-29(10-11-30(31)40(42)43)46-28-12-16-39(17-13-28)32(41)14-15-37-18-20-38(21-19-37)26-6-8-27(9-7-26)45-23-24-2-4-25(5-3-24)33(34,35)36/h2-11,22,28H,12-21,23H2,1H3.

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

1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 642.68 g/mol, XLogP of 5.78, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 58576291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).