2-[1-(4-fluorophenyl)piperidin-4-yl]-1-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethanone

C31H31FN4O3 — CID 58073257

About 2-[1-(4-fluorophenyl)piperidin-4-yl]-1-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethanone

2-[1-(4-fluorophenyl)piperidin-4-yl]-1-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethanone (PubChem CID 58073257) has the molecular formula C31H31FN4O3 and a molecular weight of 526.61 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)piperidin-4-yl]-1-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[1-(4-fluorophenyl)piperidin-4-yl]-1-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethanone
• PubChem CID: 58073257
• Molecular Formula: C31H31FN4O3
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.24
• IUPAC Name: 2-[1-(4-fluorophenyl)piperidin-4-yl]-1-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethanone
• SMILES: [C-]#[N+]c1ccc(OC2CCN(C(=O)c3ccc(C(=O)CC4CCN(c5ccc(F)cc5)CC4)cn3)CC2)cc1
• InChI: InChI=1S/C31H31FN4O3/c1-33-25-5-9-27(10-6-25)39-28-14-18-36(19-15-28)31(38)29-11-2-23(21-34-29)30(37)20-22-12-16-35(17-13-22)26-7-3-24(32)4-8-26/h2-11,21-22,28H,12-20H2
• InChIKey: DMJSHYWBFOTQQZ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 67.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)piperidin-4-yl]-1-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethanone?

The IUPAC name of 2-[1-(4-fluorophenyl)piperidin-4-yl]-1-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethanone (CID 58073257) is 2-[1-(4-fluorophenyl)piperidin-4-yl]-1-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethanone.

What is the SMILES notation for 2-[1-(4-fluorophenyl)piperidin-4-yl]-1-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethanone?

The canonical SMILES for 2-[1-(4-fluorophenyl)piperidin-4-yl]-1-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethanone is [C-]#[N+]c1ccc(OC2CCN(C(=O)c3ccc(C(=O)CC4CCN(c5ccc(F)cc5)CC4)cn3)CC2)cc1.

What is the InChIKey of 2-[1-(4-fluorophenyl)piperidin-4-yl]-1-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethanone?

The InChIKey is DMJSHYWBFOTQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O3/c1-33-25-5-9-27(10-6-25)39-28-14-18-36(19-15-28)31(38)29-11-2-23(21-34-29)30(37)20-22-12-16-35(17-13-22)26-7-3-24(32)4-8-26/h2-11,21-22,28H,12-20H2.

What are the key properties of 2-[1-(4-fluorophenyl)piperidin-4-yl]-1-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethanone?

2-[1-(4-fluorophenyl)piperidin-4-yl]-1-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethanone has a molecular weight of 526.61 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-fluorophenyl)piperidin-4-yl]-1-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethanone is sourced from PubChem (CID 58073257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).