2-methyl-1-[4-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]piperazin-1-yl]propan-1-one

C27H29F6N7O2 — CID 58039848

About 2-methyl-1-[4-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]piperazin-1-yl]propan-1-one

2-methyl-1-[4-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]piperazin-1-yl]propan-1-one (PubChem CID 58039848) has the molecular formula C27H29F6N7O2 and a molecular weight of 597.56 g/mol. Its IUPAC name is 2-methyl-1-[4-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-methyl-1-[4-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]piperazin-1-yl]propan-1-one
• PubChem CID: 58039848
• Molecular Formula: C27H29F6N7O2
• Molecular Weight: 597.56 g/mol
• Exact Mass: 597.23
• IUPAC Name: 2-methyl-1-[4-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]piperazin-1-yl]propan-1-one
• SMILES: CC(C)C(=O)N1CCN(c2cccc(CNc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)c2)CC1
• InChI: InChI=1S/C27H29F6N7O2/c1-17(2)22(41)40-11-9-39(10-12-40)21-8-3-5-18(13-21)15-34-23-36-24(38-25(37-23)42-16-26(28,29)30)35-20-7-4-6-19(14-20)27(31,32)33/h3-8,13-14,17H,9-12,15-16H2,1-2H3,(H2,34,35,36,37,38)
• InChIKey: BKQYHIYVXLUSIH-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.56
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-methyl-1-[4-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]piperazin-1-yl]propan-1-one (CID 58039848) is 2-methyl-1-[4-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]piperazin-1-yl]propan-1-one.

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

The canonical SMILES for 2-methyl-1-[4-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]piperazin-1-yl]propan-1-one is CC(C)C(=O)N1CCN(c2cccc(CNc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)c2)CC1.

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

The InChIKey is BKQYHIYVXLUSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F6N7O2/c1-17(2)22(41)40-11-9-39(10-12-40)21-8-3-5-18(13-21)15-34-23-36-24(38-25(37-23)42-16-26(28,29)30)35-20-7-4-6-19(14-20)27(31,32)33/h3-8,13-14,17H,9-12,15-16H2,1-2H3,(H2,34,35,36,37,38).

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

2-methyl-1-[4-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 597.56 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[4-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 58039848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).