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

C27H27FN6O2 — CID 71667433

IUPAC2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2nc(-c3ccc(F)cc3)n(CC(=O)N3CCN(c4cc(C)ccn4)CC3)n2)cc1
InChIInChI=1S/C27H27FN6O2/c1-19-11-12-29-24(17-19)32-13-15-33(16-14-32)25(35)18-34-27(21-3-7-22(28)8-4-21)30-26(31-34)20-5-9-23(36-2)10-6-20/h3-12,17H,13-16,18H2,1-2H3
InChIKeyFDBLBYUWSQJBME-UHFFFAOYSA-N
MW486.55 g/mol
LogP3.81
Rot. Bonds6

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

2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone (PubChem CID 71667433) has the molecular formula C27H27FN6O2 and a molecular weight of 486.55 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone
PubChem CID71667433
Molecular FormulaC27H27FN6O2
Molecular Weight486.55 g/mol
Exact Mass486.22
IUPAC Name2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2nc(-c3ccc(F)cc3)n(CC(=O)N3CCN(c4cc(C)ccn4)CC3)n2)cc1
InChIInChI=1S/C27H27FN6O2/c1-19-11-12-29-24(17-19)32-13-15-33(16-14-32)25(35)18-34-27(21-3-7-22(28)8-4-21)30-26(31-34)20-5-9-23(36-2)10-6-20/h3-12,17H,13-16,18H2,1-2H3
InChIKeyFDBLBYUWSQJBME-UHFFFAOYSA-N
XLogP3.81
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone (CID 71667433) is 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)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-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone is COc1ccc(-c2nc(-c3ccc(F)cc3)n(CC(=O)N3CCN(c4cc(C)ccn4)CC3)n2)cc1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone?
The InChIKey is FDBLBYUWSQJBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O2/c1-19-11-12-29-24(17-19)32-13-15-33(16-14-32)25(35)18-34-27(21-3-7-22(28)8-4-21)30-26(31-34)20-5-9-23(36-2)10-6-20/h3-12,17H,13-16,18H2,1-2H3.
What are the key properties of 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone?
2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone has a molecular weight of 486.55 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 71667433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).