3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(2,2,2-trifluoroethyl)anilino]methyl]benzoyl]amino]propanoic acid

C31H25F3N4O4S — CID 67489199

About 3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(2,2,2-trifluoroethyl)anilino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(2,2,2-trifluoroethyl)anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 67489199) has the molecular formula C31H25F3N4O4S and a molecular weight of 606.63 g/mol. Its IUPAC name is 3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(2,2,2-trifluoroethyl)anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(2,2,2-trifluoroethyl)anilino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 67489199
• Molecular Formula: C31H25F3N4O4S
• Molecular Weight: 606.63 g/mol
• Exact Mass: 606.15
• IUPAC Name: 3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(2,2,2-trifluoroethyl)anilino]methyl]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(CN(c2ccc(CC(F)(F)F)cc2)c2nc(-c3cc(-c4ccccc4)no3)cs2)cc1
• InChI: InChI=1S/C31H25F3N4O4S/c32-31(33,34)17-20-8-12-24(13-9-20)38(18-21-6-10-23(11-7-21)29(41)35-15-14-28(39)40)30-36-26(19-43-30)27-16-25(37-42-27)22-4-2-1-3-5-22/h1-13,16,19H,14-15,17-18H2,(H,35,41)(H,39,40)
• InChIKey: YMEKMTVCURROEU-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 108.56 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	606.63
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(2,2,2-trifluoroethyl)anilino]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(2,2,2-trifluoroethyl)anilino]methyl]benzoyl]amino]propanoic acid (CID 67489199) is 3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(2,2,2-trifluoroethyl)anilino]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(2,2,2-trifluoroethyl)anilino]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(2,2,2-trifluoroethyl)anilino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(c2ccc(CC(F)(F)F)cc2)c2nc(-c3cc(-c4ccccc4)no3)cs2)cc1.

What is the InChIKey of 3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(2,2,2-trifluoroethyl)anilino]methyl]benzoyl]amino]propanoic acid?

The InChIKey is YMEKMTVCURROEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N4O4S/c32-31(33,34)17-20-8-12-24(13-9-20)38(18-21-6-10-23(11-7-21)29(41)35-15-14-28(39)40)30-36-26(19-43-30)27-16-25(37-42-27)22-4-2-1-3-5-22/h1-13,16,19H,14-15,17-18H2,(H,35,41)(H,39,40).

What are the key properties of 3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(2,2,2-trifluoroethyl)anilino]methyl]benzoyl]amino]propanoic acid?

3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(2,2,2-trifluoroethyl)anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 606.63 g/mol, XLogP of 7.11, 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-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(2,2,2-trifluoroethyl)anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67489199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).