2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]ethanone

C32H32F2N4O3 — CID 58073346

About 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]ethanone

2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]ethanone (PubChem CID 58073346) has the molecular formula C32H32F2N4O3 and a molecular weight of 558.63 g/mol. Its IUPAC name is 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]ethanone
• PubChem CID: 58073346
• Molecular Formula: C32H32F2N4O3
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.24
• IUPAC Name: 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]ethanone
• SMILES: [C-]#[N+]c1ccc(OC2CCN(C(=O)c3ccc(C(=O)CC4CCN(Cc5cc(F)cc(F)c5)CC4)nc3)CC2)cc1
• InChI: InChI=1S/C32H32F2N4O3/c1-35-27-3-5-28(6-4-27)41-29-10-14-38(15-11-29)32(40)24-2-7-30(36-20-24)31(39)18-22-8-12-37(13-9-22)21-23-16-25(33)19-26(34)17-23/h2-7,16-17,19-20,22,29H,8-15,18,21H2
• InChIKey: DYUXFPKWFAMGGT-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 67.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	6.08
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-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]ethanone?

The IUPAC name of 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]ethanone (CID 58073346) is 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]ethanone.

What is the SMILES notation for 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]ethanone?

The canonical SMILES for 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]ethanone is [C-]#[N+]c1ccc(OC2CCN(C(=O)c3ccc(C(=O)CC4CCN(Cc5cc(F)cc(F)c5)CC4)nc3)CC2)cc1.

What is the InChIKey of 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]ethanone?

The InChIKey is DYUXFPKWFAMGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N4O3/c1-35-27-3-5-28(6-4-27)41-29-10-14-38(15-11-29)32(40)24-2-7-30(36-20-24)31(39)18-22-8-12-37(13-9-22)21-23-16-25(33)19-26(34)17-23/h2-7,16-17,19-20,22,29H,8-15,18,21H2.

What are the key properties of 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]ethanone?

2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]ethanone has a molecular weight of 558.63 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 58073346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).