3-[[4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid

C31H35F3N2O3S — CID 59529357

About 3-[[4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid

3-[[4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid (PubChem CID 59529357) has the molecular formula C31H35F3N2O3S and a molecular weight of 572.69 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
• PubChem CID: 59529357
• Molecular Formula: C31H35F3N2O3S
• Molecular Weight: 572.69 g/mol
• Exact Mass: 572.23
• IUPAC Name: 3-[[4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
• SMILES: CCc1sc(-c2ccc(C(F)(F)F)cc2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1
• InChI: InChI=1S/C31H35F3N2O3S/c1-3-26-25(19-27(40-26)20-9-13-23(14-10-20)31(32,33)34)29(21-7-5-4-6-8-21)35-24-15-11-22(12-16-24)30(39)36(2)18-17-28(37)38/h9-16,19,21,29,35H,3-8,17-18H2,1-2H3,(H,37,38)
• InChIKey: VBGOLSKQFPFYFV-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.69
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?

The IUPAC name of 3-[[4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid (CID 59529357) is 3-[[4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid.

What is the SMILES notation for 3-[[4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?

The canonical SMILES for 3-[[4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid is CCc1sc(-c2ccc(C(F)(F)F)cc2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1.

What is the InChIKey of 3-[[4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?

The InChIKey is VBGOLSKQFPFYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N2O3S/c1-3-26-25(19-27(40-26)20-9-13-23(14-10-20)31(32,33)34)29(21-7-5-4-6-8-21)35-24-15-11-22(12-16-24)30(39)36(2)18-17-28(37)38/h9-16,19,21,29,35H,3-8,17-18H2,1-2H3,(H,37,38).

What are the key properties of 3-[[4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?

3-[[4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid has a molecular weight of 572.69 g/mol, XLogP of 8.28, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 59529357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).