[3-[hydroxy-(4-phenylpiperazin-1-yl)methyl]cyclohexyl]-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]methanone

C30H38F3N5O4 — CID 162561754

About [3-[hydroxy-(4-phenylpiperazin-1-yl)methyl]cyclohexyl]-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]methanone

[3-[hydroxy-(4-phenylpiperazin-1-yl)methyl]cyclohexyl]-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]methanone (PubChem CID 162561754) has the molecular formula C30H38F3N5O4 and a molecular weight of 589.66 g/mol. Its IUPAC name is [3-[hydroxy-(4-phenylpiperazin-1-yl)methyl]cyclohexyl]-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[hydroxy-(4-phenylpiperazin-1-yl)methyl]cyclohexyl]-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]methanone
• PubChem CID: 162561754
• Molecular Formula: C30H38F3N5O4
• Molecular Weight: 589.66 g/mol
• Exact Mass: 589.29
• IUPAC Name: [3-[hydroxy-(4-phenylpiperazin-1-yl)methyl]cyclohexyl]-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]methanone
• SMILES: O=C(C1CCCC(C(O)N2CCN(c3ccccc3)CC2)C1)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C30H38F3N5O4/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/h1-3,7-10,20-23,29,34,40H,4-6,11-19H2
• InChIKey: JBGVLUGWXNDTAW-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 102.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.66
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
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 [3-[hydroxy-(4-phenylpiperazin-1-yl)methyl]cyclohexyl]-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]methanone?

The IUPAC name of [3-[hydroxy-(4-phenylpiperazin-1-yl)methyl]cyclohexyl]-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]methanone (CID 162561754) is [3-[hydroxy-(4-phenylpiperazin-1-yl)methyl]cyclohexyl]-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]methanone.

What is the SMILES notation for [3-[hydroxy-(4-phenylpiperazin-1-yl)methyl]cyclohexyl]-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]methanone?

The canonical SMILES for [3-[hydroxy-(4-phenylpiperazin-1-yl)methyl]cyclohexyl]-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]methanone is O=C(C1CCCC(C(O)N2CCN(c3ccccc3)CC2)C1)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.

What is the InChIKey of [3-[hydroxy-(4-phenylpiperazin-1-yl)methyl]cyclohexyl]-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]methanone?

The InChIKey is JBGVLUGWXNDTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N5O4/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/h1-3,7-10,20-23,29,34,40H,4-6,11-19H2.

What are the key properties of [3-[hydroxy-(4-phenylpiperazin-1-yl)methyl]cyclohexyl]-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]methanone?

[3-[hydroxy-(4-phenylpiperazin-1-yl)methyl]cyclohexyl]-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]methanone has a molecular weight of 589.66 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[hydroxy-(4-phenylpiperazin-1-yl)methyl]cyclohexyl]-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]methanone is sourced from PubChem (CID 162561754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).