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

C38H44F3N5O4 — CID 58073169

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

1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone (PubChem CID 58073169) has the molecular formula C38H44F3N5O4 and a molecular weight of 691.80 g/mol. Its IUPAC name is 1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone
• PubChem CID: 58073169
• Molecular Formula: C38H44F3N5O4
• Molecular Weight: 691.80 g/mol
• Exact Mass: 691.33
• IUPAC Name: 1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone
• SMILES: CN1CCN(c2ccc(C(=O)C3CCN(C(=O)c4ccc(C(=O)CC5CCN(Cc6ccc(OC(F)(F)F)cc6)CC5)cn4)CC3)cc2)CC1
• InChI: InChI=1S/C38H44F3N5O4/c1-43-20-22-45(23-21-43)32-7-4-29(5-8-32)36(48)30-14-18-46(19-15-30)37(49)34-11-6-31(25-42-34)35(47)24-27-12-16-44(17-13-27)26-28-2-9-33(10-3-28)50-38(39,40)41/h2-11,25,27,30H,12-24,26H2,1H3
• InChIKey: ZPXMEMSTGSGOKR-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 86.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.80
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone (CID 58073169) is 1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]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-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone?

The canonical SMILES for 1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone is CN1CCN(c2ccc(C(=O)C3CCN(C(=O)c4ccc(C(=O)CC5CCN(Cc6ccc(OC(F)(F)F)cc6)CC5)cn4)CC3)cc2)CC1.

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

The InChIKey is ZPXMEMSTGSGOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F3N5O4/c1-43-20-22-45(23-21-43)32-7-4-29(5-8-32)36(48)30-14-18-46(19-15-30)37(49)34-11-6-31(25-42-34)35(47)24-27-12-16-44(17-13-27)26-28-2-9-33(10-3-28)50-38(39,40)41/h2-11,25,27,30H,12-24,26H2,1H3.

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

1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone has a molecular weight of 691.80 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 58073169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).