3-[[4-[[[5-[4-(cyclohexen-1-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid

C33H30F3N3O4S — CID 91452415

About 3-[[4-[[[5-[4-(cyclohexen-1-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[[5-[4-(cyclohexen-1-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 91452415) has the molecular formula C33H30F3N3O4S and a molecular weight of 621.68 g/mol. Its IUPAC name is 3-[[4-[[[5-[4-(cyclohexen-1-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[[5-[4-(cyclohexen-1-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 91452415
• Molecular Formula: C33H30F3N3O4S
• Molecular Weight: 621.68 g/mol
• Exact Mass: 621.19
• IUPAC Name: 3-[[4-[[[5-[4-(cyclohexen-1-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(CNc2nc(-c3ccc(OC(F)(F)F)cc3)c(-c3ccc(C4=CCCCC4)cc3)s2)cc1
• InChI: InChI=1S/C33H30F3N3O4S/c34-33(35,36)43-27-16-14-24(15-17-27)29-30(25-12-10-23(11-13-25)22-4-2-1-3-5-22)44-32(39-29)38-20-21-6-8-26(9-7-21)31(42)37-19-18-28(40)41/h4,6-17H,1-3,5,18-20H2,(H,37,42)(H,38,39)(H,40,41)
• InChIKey: WFTCUMABGSQMPC-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.68
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[[[5-[4-(cyclohexen-1-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (CID 91452415) is 3-[[4-[[[5-[4-(cyclohexen-1-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[4-[[[5-[4-(cyclohexen-1-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CNc2nc(-c3ccc(OC(F)(F)F)cc3)c(-c3ccc(C4=CCCCC4)cc3)s2)cc1.

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

The InChIKey is WFTCUMABGSQMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N3O4S/c34-33(35,36)43-27-16-14-24(15-17-27)29-30(25-12-10-23(11-13-25)22-4-2-1-3-5-22)44-32(39-29)38-20-21-6-8-26(9-7-21)31(42)37-19-18-28(40)41/h4,6-17H,1-3,5,18-20H2,(H,37,42)(H,38,39)(H,40,41).

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

3-[[4-[[[5-[4-(cyclohexen-1-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 621.68 g/mol, XLogP of 8.15, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[[5-[4-(cyclohexen-1-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 91452415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).