methane;3-[1-(4-methylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one

C27H37F3N4O — CID 161081396

About methane;3-[1-(4-methylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one

methane;3-[1-(4-methylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one (PubChem CID 161081396) has the molecular formula C27H37F3N4O and a molecular weight of 490.61 g/mol. Its IUPAC name is methane;3-[1-(4-methylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: methane;3-[1-(4-methylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
• PubChem CID: 161081396
• Molecular Formula: C27H37F3N4O
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.29
• IUPAC Name: methane;3-[1-(4-methylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
• SMILES: C.Cc1ccc(N2CCC(CCC(=O)N3CCC(Nc4ccnc(C(F)(F)F)c4)CC3)CC2)cc1
• InChI: InChI=1S/C26H33F3N4O.CH4/c1-19-2-5-23(6-3-19)32-14-9-20(10-15-32)4-7-25(34)33-16-11-21(12-17-33)31-22-8-13-30-24(18-22)26(27,28)29;/h2-3,5-6,8,13,18,20-21H,4,7,9-12,14-17H2,1H3,(H,30,31);1H4
• InChIKey: UFYOHEZMIJZMSV-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;3-[1-(4-methylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one?

The IUPAC name of methane;3-[1-(4-methylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one (CID 161081396) is methane;3-[1-(4-methylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one.

What is the SMILES notation for methane;3-[1-(4-methylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one?

The canonical SMILES for methane;3-[1-(4-methylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one is C.Cc1ccc(N2CCC(CCC(=O)N3CCC(Nc4ccnc(C(F)(F)F)c4)CC3)CC2)cc1.

What is the InChIKey of methane;3-[1-(4-methylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one?

The InChIKey is UFYOHEZMIJZMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O.CH4/c1-19-2-5-23(6-3-19)32-14-9-20(10-15-32)4-7-25(34)33-16-11-21(12-17-33)31-22-8-13-30-24(18-22)26(27,28)29;/h2-3,5-6,8,13,18,20-21H,4,7,9-12,14-17H2,1H3,(H,30,31);1H4.

What are the key properties of methane;3-[1-(4-methylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one?

methane;3-[1-(4-methylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one has a molecular weight of 490.61 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methane;3-[1-(4-methylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 161081396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).