2-[[4-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

C34H33F3N4O6 — CID 71111640

About 2-[[4-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

2-[[4-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 71111640) has the molecular formula C34H33F3N4O6 and a molecular weight of 650.65 g/mol. Its IUPAC name is 2-[[4-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• PubChem CID: 71111640
• Molecular Formula: C34H33F3N4O6
• Molecular Weight: 650.65 g/mol
• Exact Mass: 650.24
• IUPAC Name: 2-[[4-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4nc(C5CCCCC5)no4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C34H33F3N4O6/c1-46-27-16-13-25(28(18-27)34(35,36)37)17-29(42)38-26-14-11-24(12-15-26)33(45)41(20-30(43)44)19-21-7-9-23(10-8-21)32-39-31(40-47-32)22-5-3-2-4-6-22/h7-16,18,22H,2-6,17,19-20H2,1H3,(H,38,42)(H,43,44)
• InChIKey: RHNIPPCFLFRURW-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 134.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.65
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The IUPAC name of 2-[[4-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (CID 71111640) is 2-[[4-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The canonical SMILES for 2-[[4-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4nc(C5CCCCC5)no4)cc3)cc2)c(C(F)(F)F)c1.

What is the InChIKey of 2-[[4-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The InChIKey is RHNIPPCFLFRURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N4O6/c1-46-27-16-13-25(28(18-27)34(35,36)37)17-29(42)38-26-14-11-24(12-15-26)33(45)41(20-30(43)44)19-21-7-9-23(10-8-21)32-39-31(40-47-32)22-5-3-2-4-6-22/h7-16,18,22H,2-6,17,19-20H2,1H3,(H,38,42)(H,43,44).

What are the key properties of 2-[[4-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

2-[[4-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 650.65 g/mol, XLogP of 6.72, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 71111640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).