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

C25H30FN7O2 — CID 71667131

IUPAC2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc(-c2nc(C3CCCCC3)n(CC(=O)N3CCN(c4ncccn4)CC3)n2)c(F)c1
InChIInChI=1S/C25H30FN7O2/c1-35-19-8-9-20(21(26)16-19)23-29-24(18-6-3-2-4-7-18)33(30-23)17-22(34)31-12-14-32(15-13-31)25-27-10-5-11-28-25/h5,8-11,16,18H,2-4,6-7,12-15,17H2,1H3
InChIKeyPEUDXGPSLBIGPW-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.28
Rot. Bonds6

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

2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 71667131) has the molecular formula C25H30FN7O2 and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID71667131
Molecular FormulaC25H30FN7O2
Molecular Weight479.56 g/mol
Exact Mass479.24
IUPAC Name2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc(-c2nc(C3CCCCC3)n(CC(=O)N3CCN(c4ncccn4)CC3)n2)c(F)c1
InChIInChI=1S/C25H30FN7O2/c1-35-19-8-9-20(21(26)16-19)23-29-24(18-6-3-2-4-7-18)33(30-23)17-22(34)31-12-14-32(15-13-31)25-27-10-5-11-28-25/h5,8-11,16,18H,2-4,6-7,12-15,17H2,1H3
InChIKeyPEUDXGPSLBIGPW-UHFFFAOYSA-N
XLogP3.28
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-pyrimidin-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-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 71667131) is 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-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-pyrimidin-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-pyrimidin-2-ylpiperazin-1-yl)ethanone is COc1ccc(-c2nc(C3CCCCC3)n(CC(=O)N3CCN(c4ncccn4)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-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is PEUDXGPSLBIGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O2/c1-35-19-8-9-20(21(26)16-19)23-29-24(18-6-3-2-4-7-18)33(30-23)17-22(34)31-12-14-32(15-13-31)25-27-10-5-11-28-25/h5,8-11,16,18H,2-4,6-7,12-15,17H2,1H3.
What are the key properties of 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 479.56 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 71667131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).