1-[4-[(2-fluorophenyl)methyl]-4-[(3S)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone

C25H31FN4O2 — CID 124985154

About 1-[4-[(2-fluorophenyl)methyl]-4-[(3S)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone

1-[4-[(2-fluorophenyl)methyl]-4-[(3S)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 124985154) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[4-[(2-fluorophenyl)methyl]-4-[(3S)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(2-fluorophenyl)methyl]-4-[(3S)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone
• PubChem CID: 124985154
• Molecular Formula: C25H31FN4O2
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.24
• IUPAC Name: 1-[4-[(2-fluorophenyl)methyl]-4-[(3S)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(Cc2ccccc2F)(C(=O)N2CCC[C@H](c3cncc(C)n3)C2)CC1
• InChI: InChI=1S/C25H31FN4O2/c1-18-15-27-16-23(28-18)21-7-5-11-30(17-21)24(32)25(9-12-29(13-10-25)19(2)31)14-20-6-3-4-8-22(20)26/h3-4,6,8,15-16,21H,5,7,9-14,17H2,1-2H3/t21-/m0/s1
• InChIKey: NPVBVJYEAORZDR-NRFANRHFSA-N
• XLogP: 3.50
• TPSA: 66.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-fluorophenyl)methyl]-4-[(3S)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[(2-fluorophenyl)methyl]-4-[(3S)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone (CID 124985154) is 1-[4-[(2-fluorophenyl)methyl]-4-[(3S)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(2-fluorophenyl)methyl]-4-[(3S)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[(2-fluorophenyl)methyl]-4-[(3S)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(Cc2ccccc2F)(C(=O)N2CCC[C@H](c3cncc(C)n3)C2)CC1.

What is the InChIKey of 1-[4-[(2-fluorophenyl)methyl]-4-[(3S)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone?

The InChIKey is NPVBVJYEAORZDR-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-18-15-27-16-23(28-18)21-7-5-11-30(17-21)24(32)25(9-12-29(13-10-25)19(2)31)14-20-6-3-4-8-22(20)26/h3-4,6,8,15-16,21H,5,7,9-14,17H2,1-2H3/t21-/m0/s1.

What are the key properties of 1-[4-[(2-fluorophenyl)methyl]-4-[(3S)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone?

1-[4-[(2-fluorophenyl)methyl]-4-[(3S)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 438.55 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2-fluorophenyl)methyl]-4-[(3S)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 124985154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).