methane;1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]pentan-1-one

C24H38F3N5O5S — CID 159827096

About methane;1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]pentan-1-one

methane;1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]pentan-1-one (PubChem CID 159827096) has the molecular formula C24H38F3N5O5S and a molecular weight of 565.66 g/mol. Its IUPAC name is methane;1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: methane;1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]pentan-1-one
• PubChem CID: 159827096
• Molecular Formula: C24H38F3N5O5S
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.25
• IUPAC Name: methane;1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]pentan-1-one
• SMILES: C.CCCCC(=O)N1CCN(CCS(=O)(=O)N2CCC(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)CC1
• InChI: InChI=1S/C23H34F3N5O5S.CH4/c1-2-3-4-22(32)29-13-11-28(12-14-29)15-16-37(35,36)30-9-7-18(8-10-30)27-19-5-6-21(31(33)34)20(17-19)23(24,25)26;/h5-6,17-18,27H,2-4,7-16H2,1H3;1H4
• InChIKey: NMZBERPNNORWIV-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 116.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	3.79
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 methane;1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]pentan-1-one?

The IUPAC name of methane;1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]pentan-1-one (CID 159827096) is methane;1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]pentan-1-one.

What is the SMILES notation for methane;1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]pentan-1-one?

The canonical SMILES for methane;1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]pentan-1-one is C.CCCCC(=O)N1CCN(CCS(=O)(=O)N2CCC(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)CC1.

What is the InChIKey of methane;1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]pentan-1-one?

The InChIKey is NMZBERPNNORWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F3N5O5S.CH4/c1-2-3-4-22(32)29-13-11-28(12-14-29)15-16-37(35,36)30-9-7-18(8-10-30)27-19-5-6-21(31(33)34)20(17-19)23(24,25)26;/h5-6,17-18,27H,2-4,7-16H2,1H3;1H4.

What are the key properties of methane;1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]pentan-1-one?

methane;1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]pentan-1-one has a molecular weight of 565.66 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methane;1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 159827096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).