2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone

C26H26FN7O3 — CID 71667435

IUPAC2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2nc(-c3ccc(F)cc3)n(CC(=O)N3CCN(c4cc(OC)ncn4)CC3)n2)cc1
InChIInChI=1S/C26H26FN7O3/c1-36-21-9-5-18(6-10-21)25-30-26(19-3-7-20(27)8-4-19)34(31-25)16-24(35)33-13-11-32(12-14-33)22-15-23(37-2)29-17-28-22/h3-10,15,17H,11-14,16H2,1-2H3
InChIKeyKBOXIAKYRCROOD-UHFFFAOYSA-N
MW503.54 g/mol
LogP2.91
Rot. Bonds7

About 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone

2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 71667435) has the molecular formula C26H26FN7O3 and a molecular weight of 503.54 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID71667435
Molecular FormulaC26H26FN7O3
Molecular Weight503.54 g/mol
Exact Mass503.21
IUPAC Name2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2nc(-c3ccc(F)cc3)n(CC(=O)N3CCN(c4cc(OC)ncn4)CC3)n2)cc1
InChIInChI=1S/C26H26FN7O3/c1-36-21-9-5-18(6-10-21)25-30-26(19-3-7-20(27)8-4-19)34(31-25)16-24(35)33-13-11-32(12-14-33)22-15-23(37-2)29-17-28-22/h3-10,15,17H,11-14,16H2,1-2H3
InChIKeyKBOXIAKYRCROOD-UHFFFAOYSA-N
XLogP2.91
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone (CID 71667435) is 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone is COc1ccc(-c2nc(-c3ccc(F)cc3)n(CC(=O)N3CCN(c4cc(OC)ncn4)CC3)n2)cc1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is KBOXIAKYRCROOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O3/c1-36-21-9-5-18(6-10-21)25-30-26(19-3-7-20(27)8-4-19)34(31-25)16-24(35)33-13-11-32(12-14-33)22-15-23(37-2)29-17-28-22/h3-10,15,17H,11-14,16H2,1-2H3.
What are the key properties of 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone?
2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 503.54 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 71667435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).