2-[3-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone

C29H30F2N6O3 — CID 123341235

About 2-[3-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone

2-[3-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone (PubChem CID 123341235) has the molecular formula C29H30F2N6O3 and a molecular weight of 548.59 g/mol. Its IUPAC name is 2-[3-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone
• PubChem CID: 123341235
• Molecular Formula: C29H30F2N6O3
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.23
• IUPAC Name: 2-[3-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone
• SMILES: COc1cc(CCC2CCN(C(=O)Cn3nc(-c4ccc(F)c(OC)c4)nc3-c3ccc(F)cc3)CC2)ncn1
• InChI: InChI=1S/C29H30F2N6O3/c1-39-25-15-21(6-10-24(25)31)28-34-29(20-4-7-22(30)8-5-20)37(35-28)17-27(38)36-13-11-19(12-14-36)3-9-23-16-26(40-2)33-18-32-23/h4-8,10,15-16,18-19H,3,9,11-14,17H2,1-2H3
• InChIKey: FTEVSHLVLBYMSF-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 95.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone?

The IUPAC name of 2-[3-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone (CID 123341235) is 2-[3-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[3-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[3-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone is COc1cc(CCC2CCN(C(=O)Cn3nc(-c4ccc(F)c(OC)c4)nc3-c3ccc(F)cc3)CC2)ncn1.

What is the InChIKey of 2-[3-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone?

The InChIKey is FTEVSHLVLBYMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O3/c1-39-25-15-21(6-10-24(25)31)28-34-29(20-4-7-22(30)8-5-20)37(35-28)17-27(38)36-13-11-19(12-14-36)3-9-23-16-26(40-2)33-18-32-23/h4-8,10,15-16,18-19H,3,9,11-14,17H2,1-2H3.

What are the key properties of 2-[3-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone?

2-[3-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone has a molecular weight of 548.59 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 123341235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).