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

C37H41F3N4O4 — CID 58073135

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

1-[6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone (PubChem CID 58073135) has the molecular formula C37H41F3N4O4 and a molecular weight of 662.75 g/mol. Its IUPAC name is 1-[6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone
• PubChem CID: 58073135
• Molecular Formula: C37H41F3N4O4
• Molecular Weight: 662.75 g/mol
• Exact Mass: 662.31
• IUPAC Name: 1-[6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone
• SMILES: O=C(CC1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)c1ccc(C(=O)N2CCC(C(=O)c3ccc(N4CCCC4)cc3)CC2)nc1
• InChI: InChI=1S/C37H41F3N4O4/c38-37(39,40)48-32-10-3-27(4-11-32)25-42-19-13-26(14-20-42)23-34(45)30-7-12-33(41-24-30)36(47)44-21-15-29(16-22-44)35(46)28-5-8-31(9-6-28)43-17-1-2-18-43/h3-12,24,26,29H,1-2,13-23,25H2
• InChIKey: MVQPRFJHTMSVGT-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.75
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone (CID 58073135) is 1-[6-[4-(4-pyrrolidin-1-ylbenzoyl)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-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone?

The canonical SMILES for 1-[6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone is O=C(CC1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)c1ccc(C(=O)N2CCC(C(=O)c3ccc(N4CCCC4)cc3)CC2)nc1.

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

The InChIKey is MVQPRFJHTMSVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F3N4O4/c38-37(39,40)48-32-10-3-27(4-11-32)25-42-19-13-26(14-20-42)23-34(45)30-7-12-33(41-24-30)36(47)44-21-15-29(16-22-44)35(46)28-5-8-31(9-6-28)43-17-1-2-18-43/h3-12,24,26,29H,1-2,13-23,25H2.

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

1-[6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone has a molecular weight of 662.75 g/mol, XLogP of 6.80, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 58073135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).