4-propan-2-yl-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide

C28H23F6N5O2 — CID 87237352

About 4-propan-2-yl-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide

4-propan-2-yl-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide (PubChem CID 87237352) has the molecular formula C28H23F6N5O2 and a molecular weight of 575.51 g/mol. Its IUPAC name is 4-propan-2-yl-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-propan-2-yl-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide
• PubChem CID: 87237352
• Molecular Formula: C28H23F6N5O2
• Molecular Weight: 575.51 g/mol
• Exact Mass: 575.18
• IUPAC Name: 4-propan-2-yl-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide
• SMILES: CC(C)c1ccc(C(=O)Nc2cccc(-c3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)c2)cc1
• InChI: InChI=1S/C28H23F6N5O2/c1-16(2)17-9-11-18(12-10-17)24(40)35-21-7-3-5-19(13-21)23-37-25(39-26(38-23)41-15-27(29,30)31)36-22-8-4-6-20(14-22)28(32,33)34/h3-14,16H,15H2,1-2H3,(H,35,40)(H,36,37,38,39)
• InChIKey: ZBSUPMJNUDPEBZ-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.51
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-propan-2-yl-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide (CID 87237352) is 4-propan-2-yl-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide.

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

The canonical SMILES for 4-propan-2-yl-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide is CC(C)c1ccc(C(=O)Nc2cccc(-c3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)c2)cc1.

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

The InChIKey is ZBSUPMJNUDPEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N5O2/c1-16(2)17-9-11-18(12-10-17)24(40)35-21-7-3-5-19(13-21)23-37-25(39-26(38-23)41-15-27(29,30)31)36-22-8-4-6-20(14-22)28(32,33)34/h3-14,16H,15H2,1-2H3,(H,35,40)(H,36,37,38,39).

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

4-propan-2-yl-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide has a molecular weight of 575.51 g/mol, XLogP of 7.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-propan-2-yl-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 87237352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).