4-[4-(3-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one

C27H34F3N5O3 — CID 58576438

About 4-[4-(3-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one

4-[4-(3-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one (PubChem CID 58576438) has the molecular formula C27H34F3N5O3 and a molecular weight of 533.60 g/mol. Its IUPAC name is 4-[4-(3-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[4-(3-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one
• PubChem CID: 58576438
• Molecular Formula: C27H34F3N5O3
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.26
• IUPAC Name: 4-[4-(3-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one
• SMILES: Cc1cccc(N2CCN(CCCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)c1
• InChI: InChI=1S/C27H34F3N5O3/c1-20-4-2-5-23(18-20)33-16-14-32(15-17-33)11-3-6-26(36)34-12-9-21(10-13-34)31-22-7-8-25(35(37)38)24(19-22)27(28,29)30/h2,4-5,7-8,18-19,21,31H,3,6,9-17H2,1H3
• InChIKey: XJAQDCSDZDVQRF-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 81.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 4-[4-(3-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one?

The IUPAC name of 4-[4-(3-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one (CID 58576438) is 4-[4-(3-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one.

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

The canonical SMILES for 4-[4-(3-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one is Cc1cccc(N2CCN(CCCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)c1.

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

The InChIKey is XJAQDCSDZDVQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O3/c1-20-4-2-5-23(18-20)33-16-14-32(15-17-33)11-3-6-26(36)34-12-9-21(10-13-34)31-22-7-8-25(35(37)38)24(19-22)27(28,29)30/h2,4-5,7-8,18-19,21,31H,3,6,9-17H2,1H3.

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

4-[4-(3-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one has a molecular weight of 533.60 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 58576438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).