[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-[(1S,3R)-3-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methanone

C30H36F3N5O4 — CID 58576359

About [4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-[(1S,3R)-3-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methanone

[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-[(1S,3R)-3-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methanone (PubChem CID 58576359) has the molecular formula C30H36F3N5O4 and a molecular weight of 587.64 g/mol. Its IUPAC name is [4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-[(1S,3R)-3-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methanone.

Molecular Properties

• Compound Name: [4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-[(1S,3R)-3-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methanone
• PubChem CID: 58576359
• Molecular Formula: C30H36F3N5O4
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.27
• IUPAC Name: [4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-[(1S,3R)-3-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methanone
• SMILES: O=C([C@@H]1CCC[C@H](C(=O)N2CCC(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)C1)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C30H36F3N5O4/c31-30(32,33)26-20-24(9-10-27(26)38(41)42)34-23-11-13-36(14-12-23)28(39)21-5-4-6-22(19-21)29(40)37-17-15-35(16-18-37)25-7-2-1-3-8-25/h1-3,7-10,20-23,34H,4-6,11-19H2/t21-,22+/m0/s1
• InChIKey: FIPJPUFGVXRLBM-FCHUYYIVSA-N
• XLogP: 5.17
• TPSA: 99.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	5.17
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-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-[(1S,3R)-3-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methanone?

The IUPAC name of [4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-[(1S,3R)-3-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methanone (CID 58576359) is [4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-[(1S,3R)-3-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methanone.

What is the SMILES notation for [4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-[(1S,3R)-3-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methanone?

The canonical SMILES for [4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-[(1S,3R)-3-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methanone is O=C([C@@H]1CCC[C@H](C(=O)N2CCC(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)C1)N1CCN(c2ccccc2)CC1.

What is the InChIKey of [4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-[(1S,3R)-3-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methanone?

The InChIKey is FIPJPUFGVXRLBM-FCHUYYIVSA-N. The full InChI is InChI=1S/C30H36F3N5O4/c31-30(32,33)26-20-24(9-10-27(26)38(41)42)34-23-11-13-36(14-12-23)28(39)21-5-4-6-22(19-21)29(40)37-17-15-35(16-18-37)25-7-2-1-3-8-25/h1-3,7-10,20-23,34H,4-6,11-19H2/t21-,22+/m0/s1.

What are the key properties of [4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-[(1S,3R)-3-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methanone?

[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-[(1S,3R)-3-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methanone has a molecular weight of 587.64 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-[(1S,3R)-3-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methanone is sourced from PubChem (CID 58576359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).