3-[[4-[[N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid

C28H21F6N3O4S2 — CID 22496521

About 3-[[4-[[N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 22496521) has the molecular formula C28H21F6N3O4S2 and a molecular weight of 641.62 g/mol. Its IUPAC name is 3-[[4-[[N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 22496521
• Molecular Formula: C28H21F6N3O4S2
• Molecular Weight: 641.62 g/mol
• Exact Mass: 641.09
• IUPAC Name: 3-[[4-[[N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(CN(c2ccc(SC(F)(F)F)cc2)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
• InChI: InChI=1S/C28H21F6N3O4S2/c29-27(30,31)41-21-9-5-18(6-10-21)23-16-42-26(36-23)37(20-7-11-22(12-8-20)43-28(32,33)34)15-17-1-3-19(4-2-17)25(40)35-14-13-24(38)39/h1-12,16H,13-15H2,(H,35,40)(H,38,39)
• InChIKey: PCQVKXRYQPLNGX-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.62
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid (CID 22496521) is 3-[[4-[[N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(c2ccc(SC(F)(F)F)cc2)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1.

What is the InChIKey of 3-[[4-[[N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid?

The InChIKey is PCQVKXRYQPLNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F6N3O4S2/c29-27(30,31)41-21-9-5-18(6-10-21)23-16-42-26(36-23)37(20-7-11-22(12-8-20)43-28(32,33)34)15-17-1-3-19(4-2-17)25(40)35-14-13-24(38)39/h1-12,16H,13-15H2,(H,35,40)(H,38,39).

What are the key properties of 3-[[4-[[N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid?

3-[[4-[[N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 641.62 g/mol, XLogP of 7.86, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22496521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).