1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone

C35H39F2N5O3 — CID 46879508

About 1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone

1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 46879508) has the molecular formula C35H39F2N5O3 and a molecular weight of 615.73 g/mol. Its IUPAC name is 1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
• PubChem CID: 46879508
• Molecular Formula: C35H39F2N5O3
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.30
• IUPAC Name: 1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5cccc(F)c5)nc(-c5cccc(F)c5)c4)CC3)CC2)CC1
• InChI: InChI=1S/C35H39F2N5O3/c1-24(43)39-12-8-25(9-13-39)34(44)41-14-10-31(11-15-41)40-16-18-42(19-17-40)35(45)28-22-32(26-4-2-6-29(36)20-26)38-33(23-28)27-5-3-7-30(37)21-27/h2-7,20-23,25,31H,8-19H2,1H3
• InChIKey: YJXBRCUJWFMAEL-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 77.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone (CID 46879508) is 1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5cccc(F)c5)nc(-c5cccc(F)c5)c4)CC3)CC2)CC1.

What is the InChIKey of 1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?

The InChIKey is YJXBRCUJWFMAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F2N5O3/c1-24(43)39-12-8-25(9-13-39)34(44)41-14-10-31(11-15-41)40-16-18-42(19-17-40)35(45)28-22-32(26-4-2-6-29(36)20-26)38-33(23-28)27-5-3-7-30(37)21-27/h2-7,20-23,25,31H,8-19H2,1H3.

What are the key properties of 1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?

1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 615.73 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 46879508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).