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

C27H34F3N5O4 — CID 162561759

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

1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 162561759) has the molecular formula C27H34F3N5O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
• PubChem CID: 162561759
• Molecular Formula: C27H34F3N5O4
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.26
• IUPAC Name: 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
• SMILES: CCOc1cc(NC2CCN(C(=O)CCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C27H34F3N5O4/c1-2-39-25-19-22(5-8-24(25)35(37)38)31-21-9-13-34(14-10-21)26(36)11-12-32-15-17-33(18-16-32)23-6-3-20(4-7-23)27(28,29)30/h3-8,19,21,31H,2,9-18H2,1H3
• InChIKey: OFOCMCSUCUGTRP-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 91.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
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-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (CID 162561759) is 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.

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

The canonical SMILES for 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is CCOc1cc(NC2CCN(C(=O)CCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)ccc1[N+](=O)[O-].

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

The InChIKey is OFOCMCSUCUGTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O4/c1-2-39-25-19-22(5-8-24(25)35(37)38)31-21-9-13-34(14-10-21)26(36)11-12-32-15-17-33(18-16-32)23-6-3-20(4-7-23)27(28,29)30/h3-8,19,21,31H,2,9-18H2,1H3.

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

1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 549.59 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 162561759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).