2-[4-[4-(acetamidomethyl)phenyl]phenyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide

C28H24F3N3O2S — CID 167878699

About 2-[4-[4-(acetamidomethyl)phenyl]phenyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide

2-[4-[4-(acetamidomethyl)phenyl]phenyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 167878699) has the molecular formula C28H24F3N3O2S and a molecular weight of 523.58 g/mol. Its IUPAC name is 2-[4-[4-(acetamidomethyl)phenyl]phenyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[4-(acetamidomethyl)phenyl]phenyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 167878699
• Molecular Formula: C28H24F3N3O2S
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.15
• IUPAC Name: 2-[4-[4-(acetamidomethyl)phenyl]phenyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
• SMILES: CC(=O)NCc1ccc(-c2ccc(-c3nc(C(=O)N(C)Cc4cccc(C(F)(F)F)c4)cs3)cc2)cc1
• InChI: InChI=1S/C28H24F3N3O2S/c1-18(35)32-15-19-6-8-21(9-7-19)22-10-12-23(13-11-22)26-33-25(17-37-26)27(36)34(2)16-20-4-3-5-24(14-20)28(29,30)31/h3-14,17H,15-16H2,1-2H3,(H,32,35)
• InChIKey: KRJMTFPUHOQWIV-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(acetamidomethyl)phenyl]phenyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[4-[4-(acetamidomethyl)phenyl]phenyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 167878699) is 2-[4-[4-(acetamidomethyl)phenyl]phenyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[4-[4-(acetamidomethyl)phenyl]phenyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[4-[4-(acetamidomethyl)phenyl]phenyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide is CC(=O)NCc1ccc(-c2ccc(-c3nc(C(=O)N(C)Cc4cccc(C(F)(F)F)c4)cs3)cc2)cc1.

What is the InChIKey of 2-[4-[4-(acetamidomethyl)phenyl]phenyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is KRJMTFPUHOQWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O2S/c1-18(35)32-15-19-6-8-21(9-7-19)22-10-12-23(13-11-22)26-33-25(17-37-26)27(36)34(2)16-20-4-3-5-24(14-20)28(29,30)31/h3-14,17H,15-16H2,1-2H3,(H,32,35).

What are the key properties of 2-[4-[4-(acetamidomethyl)phenyl]phenyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?

2-[4-[4-(acetamidomethyl)phenyl]phenyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 523.58 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(acetamidomethyl)phenyl]phenyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 167878699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).