[4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol

C29H36FN3O3 — CID 142906181

About [4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol

[4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol (PubChem CID 142906181) has the molecular formula C29H36FN3O3 and a molecular weight of 493.62 g/mol. Its IUPAC name is [4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol.

Molecular Properties

• Compound Name: [4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
• PubChem CID: 142906181
• Molecular Formula: C29H36FN3O3
• Molecular Weight: 493.62 g/mol
• Exact Mass: 493.27
• IUPAC Name: [4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
• SMILES: COc1ccc(N(Cc2ccnc(-c3cccc(F)c3)c2)C2CCN(C(O)OC(C)(C)C)CC2)cc1
• InChI: InChI=1S/C29H36FN3O3/c1-29(2,3)36-28(34)32-16-13-25(14-17-32)33(24-8-10-26(35-4)11-9-24)20-21-12-15-31-27(18-21)22-6-5-7-23(30)19-22/h5-12,15,18-19,25,28,34H,13-14,16-17,20H2,1-4H3
• InChIKey: LVBPSYRNKYHBFU-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 58.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.62
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?

The IUPAC name of [4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol (CID 142906181) is [4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol.

What is the SMILES notation for [4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?

The canonical SMILES for [4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol is COc1ccc(N(Cc2ccnc(-c3cccc(F)c3)c2)C2CCN(C(O)OC(C)(C)C)CC2)cc1.

What is the InChIKey of [4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?

The InChIKey is LVBPSYRNKYHBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O3/c1-29(2,3)36-28(34)32-16-13-25(14-17-32)33(24-8-10-26(35-4)11-9-24)20-21-12-15-31-27(18-21)22-6-5-7-23(30)19-22/h5-12,15,18-19,25,28,34H,13-14,16-17,20H2,1-4H3.

What are the key properties of [4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?

[4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol has a molecular weight of 493.62 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol is sourced from PubChem (CID 142906181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).