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

C29H30F3N3O4S — CID 20775802

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

3-[[4-[[2-(cyclohexen-1-yl)ethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 20775802) has the molecular formula C29H30F3N3O4S and a molecular weight of 573.64 g/mol. Its IUPAC name is 3-[[4-[[2-(cyclohexen-1-yl)ethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[2-(cyclohexen-1-yl)ethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 20775802
• Molecular Formula: C29H30F3N3O4S
• Molecular Weight: 573.64 g/mol
• Exact Mass: 573.19
• IUPAC Name: 3-[[4-[[2-(cyclohexen-1-yl)ethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(CN(CCC2=CCCCC2)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
• InChI: InChI=1S/C29H30F3N3O4S/c30-29(31,32)39-24-12-10-22(11-13-24)25-19-40-28(34-25)35(17-15-20-4-2-1-3-5-20)18-21-6-8-23(9-7-21)27(38)33-16-14-26(36)37/h4,6-13,19H,1-3,5,14-18H2,(H,33,38)(H,36,37)
• InChIKey: KULBICMZXXICBS-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.64
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[[2-(cyclohexen-1-yl)ethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (CID 20775802) is 3-[[4-[[2-(cyclohexen-1-yl)ethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[4-[[2-(cyclohexen-1-yl)ethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(CCC2=CCCCC2)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1.

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

The InChIKey is KULBICMZXXICBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O4S/c30-29(31,32)39-24-12-10-22(11-13-24)25-19-40-28(34-25)35(17-15-20-4-2-1-3-5-20)18-21-6-8-23(9-7-21)27(38)33-16-14-26(36)37/h4,6-13,19H,1-3,5,14-18H2,(H,33,38)(H,36,37).

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

3-[[4-[[2-(cyclohexen-1-yl)ethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 573.64 g/mol, XLogP of 6.81, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[2-(cyclohexen-1-yl)ethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20775802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).