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

C27H33FN6O2 — CID 71667132

IUPAC2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2nc(C3CCCCC3)n(CC(=O)N3CCN(c4cc(C)ccn4)CC3)n2)c(F)c1
InChIInChI=1S/C27H33FN6O2/c1-19-10-11-29-24(16-19)32-12-14-33(15-13-32)25(35)18-34-27(20-6-4-3-5-7-20)30-26(31-34)22-9-8-21(36-2)17-23(22)28/h8-11,16-17,20H,3-7,12-15,18H2,1-2H3
InChIKeyNYFSVKMCAGXZQJ-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.19
Rot. Bonds6

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

2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone (PubChem CID 71667132) has the molecular formula C27H33FN6O2 and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone
PubChem CID71667132
Molecular FormulaC27H33FN6O2
Molecular Weight492.60 g/mol
Exact Mass492.26
IUPAC Name2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2nc(C3CCCCC3)n(CC(=O)N3CCN(c4cc(C)ccn4)CC3)n2)c(F)c1
InChIInChI=1S/C27H33FN6O2/c1-19-10-11-29-24(16-19)32-12-14-33(15-13-32)25(35)18-34-27(20-6-4-3-5-7-20)30-26(31-34)22-9-8-21(36-2)17-23(22)28/h8-11,16-17,20H,3-7,12-15,18H2,1-2H3
InChIKeyNYFSVKMCAGXZQJ-UHFFFAOYSA-N
XLogP4.19
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.19
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-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone (CID 71667132) is 2-[5-cyclohexyl-3-(2-fluoro-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-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone is COc1ccc(-c2nc(C3CCCCC3)n(CC(=O)N3CCN(c4cc(C)ccn4)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-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone?
The InChIKey is NYFSVKMCAGXZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O2/c1-19-10-11-29-24(16-19)32-12-14-33(15-13-32)25(35)18-34-27(20-6-4-3-5-7-20)30-26(31-34)22-9-8-21(36-2)17-23(22)28/h8-11,16-17,20H,3-7,12-15,18H2,1-2H3.
What are the key properties of 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone?
2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone has a molecular weight of 492.60 g/mol, XLogP of 4.19, 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-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 71667132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).