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

C33H33F3N4O4 — CID 58073293

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

1-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone (PubChem CID 58073293) has the molecular formula C33H33F3N4O4 and a molecular weight of 606.65 g/mol. Its IUPAC name is 1-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone
• PubChem CID: 58073293
• Molecular Formula: C33H33F3N4O4
• Molecular Weight: 606.65 g/mol
• Exact Mass: 606.25
• IUPAC Name: 1-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone
• SMILES: [C-]#[N+]c1ccc(OC2CCN(C(=O)c3ccc(C(=O)CC4CCN(Cc5ccc(OC(F)(F)F)cc5)CC4)cn3)CC2)cc1
• InChI: InChI=1S/C33H33F3N4O4/c1-37-26-5-9-27(10-6-26)43-28-14-18-40(19-15-28)32(42)30-11-4-25(21-38-30)31(41)20-23-12-16-39(17-13-23)22-24-2-7-29(8-3-24)44-33(34,35)36/h2-11,21,23,28H,12-20,22H2
• InChIKey: VRNWHQXGZZACCQ-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 76.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.65
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone (CID 58073293) is 1-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone.

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

The canonical SMILES for 1-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone is [C-]#[N+]c1ccc(OC2CCN(C(=O)c3ccc(C(=O)CC4CCN(Cc5ccc(OC(F)(F)F)cc5)CC4)cn3)CC2)cc1.

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

The InChIKey is VRNWHQXGZZACCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N4O4/c1-37-26-5-9-27(10-6-26)43-28-14-18-40(19-15-28)32(42)30-11-4-25(21-38-30)31(41)20-23-12-16-39(17-13-23)22-24-2-7-29(8-3-24)44-33(34,35)36/h2-11,21,23,28H,12-20,22H2.

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

1-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone has a molecular weight of 606.65 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 58073293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).