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

C33H38F3N5O5 — CID 58576847

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

1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one (PubChem CID 58576847) has the molecular formula C33H38F3N5O5 and a molecular weight of 641.69 g/mol. Its IUPAC name is 1-[4-(3-methoxy-4-nitroanilino)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-nitroanilino)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one
• PubChem CID: 58576847
• Molecular Formula: C33H38F3N5O5
• Molecular Weight: 641.69 g/mol
• Exact Mass: 641.28
• IUPAC Name: 1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one
• SMILES: COc1cc(NC2CCN(C(=O)CCN3CCN(c4ccc(OCc5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C33H38F3N5O5/c1-45-31-22-27(6-11-30(31)41(43)44)37-26-12-16-40(17-13-26)32(42)14-15-38-18-20-39(21-19-38)28-7-9-29(10-8-28)46-23-24-2-4-25(5-3-24)33(34,35)36/h2-11,22,26,37H,12-21,23H2,1H3
• InChIKey: BGFIOBDKJUGJKG-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 100.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.69
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
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-nitroanilino)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-nitroanilino)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one (CID 58576847) is 1-[4-(3-methoxy-4-nitroanilino)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-nitroanilino)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-nitroanilino)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one is COc1cc(NC2CCN(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-nitroanilino)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one?

The InChIKey is BGFIOBDKJUGJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N5O5/c1-45-31-22-27(6-11-30(31)41(43)44)37-26-12-16-40(17-13-26)32(42)14-15-38-18-20-39(21-19-38)28-7-9-29(10-8-28)46-23-24-2-4-25(5-3-24)33(34,35)36/h2-11,22,26,37H,12-21,23H2,1H3.

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

1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 641.69 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 58576847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).