2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C26H31FN6O2 — CID 71667133

IUPAC2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc(-c2nc(C3CCCCC3)n(CC(=O)N3CCN(c4ccccn4)CC3)n2)c(F)c1
InChIInChI=1S/C26H31FN6O2/c1-35-20-10-11-21(22(27)17-20)25-29-26(19-7-3-2-4-8-19)33(30-25)18-24(34)32-15-13-31(14-16-32)23-9-5-6-12-28-23/h5-6,9-12,17,19H,2-4,7-8,13-16,18H2,1H3
InChIKeyISXACKQWXZWLEE-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.88
Rot. Bonds6

About 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 71667133) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID71667133
Molecular FormulaC26H31FN6O2
Molecular Weight478.57 g/mol
Exact Mass478.25
IUPAC Name2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc(-c2nc(C3CCCCC3)n(CC(=O)N3CCN(c4ccccn4)CC3)n2)c(F)c1
InChIInChI=1S/C26H31FN6O2/c1-35-20-10-11-21(22(27)17-20)25-29-26(19-7-3-2-4-8-19)33(30-25)18-24(34)32-15-13-31(14-16-32)23-9-5-6-12-28-23/h5-6,9-12,17,19H,2-4,7-8,13-16,18H2,1H3
InChIKeyISXACKQWXZWLEE-UHFFFAOYSA-N
XLogP3.88
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 71667133) is 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is COc1ccc(-c2nc(C3CCCCC3)n(CC(=O)N3CCN(c4ccccn4)CC3)n2)c(F)c1.
What is the InChIKey of 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is ISXACKQWXZWLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O2/c1-35-20-10-11-21(22(27)17-20)25-29-26(19-7-3-2-4-8-19)33(30-25)18-24(34)32-15-13-31(14-16-32)23-9-5-6-12-28-23/h5-6,9-12,17,19H,2-4,7-8,13-16,18H2,1H3.
What are the key properties of 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 478.57 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 71667133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).