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

C28H27F3N6O3 — CID 71667700

IUPAC2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2nc(-c3ccc(OC)cc3)n(CC(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)n2)cc1
InChIInChI=1S/C28H27F3N6O3/c1-39-22-8-3-19(4-9-22)26-33-27(20-5-10-23(40-2)11-6-20)37(34-26)18-25(38)36-15-13-35(14-16-36)24-12-7-21(17-32-24)28(29,30)31/h3-12,17H,13-16,18H2,1-2H3
InChIKeyUYPJVHKTMTXBCI-UHFFFAOYSA-N
MW552.56 g/mol
LogP4.39
Rot. Bonds7

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

2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 71667700) has the molecular formula C28H27F3N6O3 and a molecular weight of 552.56 g/mol. Its IUPAC name is 2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID71667700
Molecular FormulaC28H27F3N6O3
Molecular Weight552.56 g/mol
Exact Mass552.21
IUPAC Name2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2nc(-c3ccc(OC)cc3)n(CC(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)n2)cc1
InChIInChI=1S/C28H27F3N6O3/c1-39-22-8-3-19(4-9-22)26-33-27(20-5-10-23(40-2)11-6-20)37(34-26)18-25(38)36-15-13-35(14-16-36)24-12-7-21(17-32-24)28(29,30)31/h3-12,17H,13-16,18H2,1-2H3
InChIKeyUYPJVHKTMTXBCI-UHFFFAOYSA-N
XLogP4.39
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.56
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (CID 71667700) is 2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is COc1ccc(-c2nc(-c3ccc(OC)cc3)n(CC(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)n2)cc1.
What is the InChIKey of 2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is UYPJVHKTMTXBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O3/c1-39-22-8-3-19(4-9-22)26-33-27(20-5-10-23(40-2)11-6-20)37(34-26)18-25(38)36-15-13-35(14-16-36)24-12-7-21(17-32-24)28(29,30)31/h3-12,17H,13-16,18H2,1-2H3.
What are the key properties of 2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 552.56 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 71667700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).