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

C28H22F5N3O5S — CID 142846203

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

3-[[4-[[N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 142846203) has the molecular formula C28H22F5N3O5S and a molecular weight of 607.56 g/mol. Its IUPAC name is 3-[[4-[[N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 142846203
• Molecular Formula: C28H22F5N3O5S
• Molecular Weight: 607.56 g/mol
• Exact Mass: 607.12
• IUPAC Name: 3-[[4-[[N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(CN(c2ccc(OC(F)(F)F)cc2)c2nc(-c3ccc(OC(F)F)cc3)cs2)cc1
• InChI: InChI=1S/C28H22F5N3O5S/c29-26(30)40-21-9-5-18(6-10-21)23-16-42-27(35-23)36(20-7-11-22(12-8-20)41-28(31,32)33)15-17-1-3-19(4-2-17)25(39)34-14-13-24(37)38/h1-12,16,26H,13-15H2,(H,34,39)(H,37,38)
• InChIKey: IGTYIKTZZVWXNG-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.56
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[[N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid (CID 142846203) is 3-[[4-[[N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid.

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

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

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

The InChIKey is IGTYIKTZZVWXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F5N3O5S/c29-26(30)40-21-9-5-18(6-10-21)23-16-42-27(35-23)36(20-7-11-22(12-8-20)41-28(31,32)33)15-17-1-3-19(4-2-17)25(39)34-14-13-24(37)38/h1-12,16,26H,13-15H2,(H,34,39)(H,37,38).

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

3-[[4-[[N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 607.56 g/mol, XLogP of 6.85, 12 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-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 142846203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).