[4-(2-methylpropyl)piperazin-1-yl]-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]methanone

C27H28F6N6O2 — CID 58040293

About [4-(2-methylpropyl)piperazin-1-yl]-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]methanone

[4-(2-methylpropyl)piperazin-1-yl]-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]methanone (PubChem CID 58040293) has the molecular formula C27H28F6N6O2 and a molecular weight of 582.55 g/mol. Its IUPAC name is [4-(2-methylpropyl)piperazin-1-yl]-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]methanone.

Molecular Properties

• Compound Name: [4-(2-methylpropyl)piperazin-1-yl]-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]methanone
• PubChem CID: 58040293
• Molecular Formula: C27H28F6N6O2
• Molecular Weight: 582.55 g/mol
• Exact Mass: 582.22
• IUPAC Name: [4-(2-methylpropyl)piperazin-1-yl]-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]methanone
• SMILES: CC(C)CN1CCN(C(=O)c2cccc(-c3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)c2)CC1
• InChI: InChI=1S/C27H28F6N6O2/c1-17(2)15-38-9-11-39(12-10-38)23(40)19-6-3-5-18(13-19)22-35-24(37-25(36-22)41-16-26(28,29)30)34-21-8-4-7-20(14-21)27(31,32)33/h3-8,13-14,17H,9-12,15-16H2,1-2H3,(H,34,35,36,37)
• InChIKey: FDLBCBRZKYGWIG-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.55
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropyl)piperazin-1-yl]-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]methanone?

The IUPAC name of [4-(2-methylpropyl)piperazin-1-yl]-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]methanone (CID 58040293) is [4-(2-methylpropyl)piperazin-1-yl]-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]methanone.

What is the SMILES notation for [4-(2-methylpropyl)piperazin-1-yl]-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]methanone?

The canonical SMILES for [4-(2-methylpropyl)piperazin-1-yl]-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]methanone is CC(C)CN1CCN(C(=O)c2cccc(-c3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)c2)CC1.

What is the InChIKey of [4-(2-methylpropyl)piperazin-1-yl]-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]methanone?

The InChIKey is FDLBCBRZKYGWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F6N6O2/c1-17(2)15-38-9-11-39(12-10-38)23(40)19-6-3-5-18(13-19)22-35-24(37-25(36-22)41-16-26(28,29)30)34-21-8-4-7-20(14-21)27(31,32)33/h3-8,13-14,17H,9-12,15-16H2,1-2H3,(H,34,35,36,37).

What are the key properties of [4-(2-methylpropyl)piperazin-1-yl]-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]methanone?

[4-(2-methylpropyl)piperazin-1-yl]-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]methanone has a molecular weight of 582.55 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-methylpropyl)piperazin-1-yl]-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]methanone is sourced from PubChem (CID 58040293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).