1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one

C29H37F3N4O3 — CID 58576800

About 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one

1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one (PubChem CID 58576800) has the molecular formula C29H37F3N4O3 and a molecular weight of 546.63 g/mol. Its IUPAC name is 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one
• PubChem CID: 58576800
• Molecular Formula: C29H37F3N4O3
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.28
• IUPAC Name: 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one
• SMILES: CCCc1ccc(C2CCN(CCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
• InChI: InChI=1S/C29H37F3N4O3/c1-2-3-21-4-6-22(7-5-21)23-10-15-34(16-11-23)17-14-28(37)35-18-12-24(13-19-35)33-25-8-9-27(36(38)39)26(20-25)29(30,31)32/h4-9,20,23-24,33H,2-3,10-19H2,1H3
• InChIKey: FPEJVPSHGJWJPN-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 78.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one?

The IUPAC name of 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one (CID 58576800) is 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one.

What is the SMILES notation for 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one?

The canonical SMILES for 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one is CCCc1ccc(C2CCN(CCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.

What is the InChIKey of 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one?

The InChIKey is FPEJVPSHGJWJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4O3/c1-2-3-21-4-6-22(7-5-21)23-10-15-34(16-11-23)17-14-28(37)35-18-12-24(13-19-35)33-25-8-9-27(36(38)39)26(20-25)29(30,31)32/h4-9,20,23-24,33H,2-3,10-19H2,1H3.

What are the key properties of 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one?

1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one has a molecular weight of 546.63 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).