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

C25H31FN4O2 — CID 124959010

IUPAC1-[4-[(3-fluorophenyl)methyl]-4-[(3R)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2cccc(F)c2)(C(=O)N2CCC[C@@H](c3cncc(C)n3)C2)CC1
InChIInChI=1S/C25H31FN4O2/c1-18-15-27-16-23(28-18)21-6-4-10-30(17-21)24(32)25(8-11-29(12-9-25)19(2)31)14-20-5-3-7-22(26)13-20/h3,5,7,13,15-16,21H,4,6,8-12,14,17H2,1-2H3/t21-/m1/s1
InChIKeyGKBSHBIVZUGUIS-OAQYLSRUSA-N
MW438.55 g/mol
LogP3.50
Rot. Bonds4

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

1-[4-[(3-fluorophenyl)methyl]-4-[(3R)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 124959010) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[4-[(3-fluorophenyl)methyl]-4-[(3R)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-fluorophenyl)methyl]-4-[(3R)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID124959010
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Name1-[4-[(3-fluorophenyl)methyl]-4-[(3R)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2cccc(F)c2)(C(=O)N2CCC[C@@H](c3cncc(C)n3)C2)CC1
InChIInChI=1S/C25H31FN4O2/c1-18-15-27-16-23(28-18)21-6-4-10-30(17-21)24(32)25(8-11-29(12-9-25)19(2)31)14-20-5-3-7-22(26)13-20/h3,5,7,13,15-16,21H,4,6,8-12,14,17H2,1-2H3/t21-/m1/s1
InChIKeyGKBSHBIVZUGUIS-OAQYLSRUSA-N
XLogP3.50
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluorophenyl)methyl]-4-[(3R)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3-fluorophenyl)methyl]-4-[(3R)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone (CID 124959010) is 1-[4-[(3-fluorophenyl)methyl]-4-[(3R)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3-fluorophenyl)methyl]-4-[(3R)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3-fluorophenyl)methyl]-4-[(3R)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(Cc2cccc(F)c2)(C(=O)N2CCC[C@@H](c3cncc(C)n3)C2)CC1.
What is the InChIKey of 1-[4-[(3-fluorophenyl)methyl]-4-[(3R)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is GKBSHBIVZUGUIS-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-18-15-27-16-23(28-18)21-6-4-10-30(17-21)24(32)25(8-11-29(12-9-25)19(2)31)14-20-5-3-7-22(26)13-20/h3,5,7,13,15-16,21H,4,6,8-12,14,17H2,1-2H3/t21-/m1/s1.
What are the key properties of 1-[4-[(3-fluorophenyl)methyl]-4-[(3R)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone?
1-[4-[(3-fluorophenyl)methyl]-4-[(3R)-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-[(3-fluorophenyl)methyl]-4-[(3R)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 124959010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).