3-[[4-[1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid

C32H28ClF3N2O3S — CID 46851499

About 3-[[4-[1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 46851499) has the molecular formula C32H28ClF3N2O3S and a molecular weight of 613.10 g/mol. Its IUPAC name is 3-[[4-[1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid
• PubChem CID: 46851499
• Molecular Formula: C32H28ClF3N2O3S
• Molecular Weight: 613.10 g/mol
• Exact Mass: 612.15
• IUPAC Name: 3-[[4-[1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid
• SMILES: CCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1csc2c(C#N)cc(C(F)(F)F)cc12
• InChI: InChI=1S/C32H28ClF3N2O3S/c1-2-3-4-25(19-5-7-21(8-6-19)31(41)38-14-13-28(39)40)29(20-9-11-24(33)12-10-20)27-18-42-30-22(17-37)15-23(16-26(27)30)32(34,35)36/h5-12,15-16,18,25,29H,2-4,13-14H2,1H3,(H,38,41)(H,39,40)
• InChIKey: DBHAJFTTYABNHY-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 90.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.10
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid (CID 46851499) is 3-[[4-[1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid is CCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1csc2c(C#N)cc(C(F)(F)F)cc12.

What is the InChIKey of 3-[[4-[1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid?

The InChIKey is DBHAJFTTYABNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF3N2O3S/c1-2-3-4-25(19-5-7-21(8-6-19)31(41)38-14-13-28(39)40)29(20-9-11-24(33)12-10-20)27-18-42-30-22(17-37)15-23(16-26(27)30)32(34,35)36/h5-12,15-16,18,25,29H,2-4,13-14H2,1H3,(H,38,41)(H,39,40).

What are the key properties of 3-[[4-[1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid?

3-[[4-[1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 613.10 g/mol, XLogP of 8.76, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 46851499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).