[2-fluoro-4-(trifluoromethyl)phenyl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone

C24H20F4N6O — CID 46092739

About [2-fluoro-4-(trifluoromethyl)phenyl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone

[2-fluoro-4-(trifluoromethyl)phenyl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 46092739) has the molecular formula C24H20F4N6O and a molecular weight of 484.46 g/mol. Its IUPAC name is [2-fluoro-4-(trifluoromethyl)phenyl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-fluoro-4-(trifluoromethyl)phenyl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
• PubChem CID: 46092739
• Molecular Formula: C24H20F4N6O
• Molecular Weight: 484.46 g/mol
• Exact Mass: 484.16
• IUPAC Name: [2-fluoro-4-(trifluoromethyl)phenyl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
• SMILES: Cc1cccc(-c2ccnc3nc(N4CCN(C(=O)c5ccc(C(F)(F)F)cc5F)CC4)nn23)c1
• InChI: InChI=1S/C24H20F4N6O/c1-15-3-2-4-16(13-15)20-7-8-29-22-30-23(31-34(20)22)33-11-9-32(10-12-33)21(35)18-6-5-17(14-19(18)25)24(26,27)28/h2-8,13-14H,9-12H2,1H3
• InChIKey: XQMGYKQGMWAYCZ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 66.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.46
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(trifluoromethyl)phenyl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?

The IUPAC name of [2-fluoro-4-(trifluoromethyl)phenyl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone (CID 46092739) is [2-fluoro-4-(trifluoromethyl)phenyl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone.

What is the SMILES notation for [2-fluoro-4-(trifluoromethyl)phenyl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?

The canonical SMILES for [2-fluoro-4-(trifluoromethyl)phenyl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone is Cc1cccc(-c2ccnc3nc(N4CCN(C(=O)c5ccc(C(F)(F)F)cc5F)CC4)nn23)c1.

What is the InChIKey of [2-fluoro-4-(trifluoromethyl)phenyl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?

The InChIKey is XQMGYKQGMWAYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N6O/c1-15-3-2-4-16(13-15)20-7-8-29-22-30-23(31-34(20)22)33-11-9-32(10-12-33)21(35)18-6-5-17(14-19(18)25)24(26,27)28/h2-8,13-14H,9-12H2,1H3.

What are the key properties of [2-fluoro-4-(trifluoromethyl)phenyl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?

[2-fluoro-4-(trifluoromethyl)phenyl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 484.46 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-4-(trifluoromethyl)phenyl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 46092739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).