3-[5-cyano-4-(trifluoromethyl)-1-[[5-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-1,2,4-oxadiazol-3-yl]methyl]indol-2-yl]propanoic acid

C23H12F6N4O3 — CID 90048622

About 3-[5-cyano-4-(trifluoromethyl)-1-[[5-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-1,2,4-oxadiazol-3-yl]methyl]indol-2-yl]propanoic acid

3-[5-cyano-4-(trifluoromethyl)-1-[[5-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-1,2,4-oxadiazol-3-yl]methyl]indol-2-yl]propanoic acid (PubChem CID 90048622) has the molecular formula C23H12F6N4O3 and a molecular weight of 506.36 g/mol. Its IUPAC name is 3-[5-cyano-4-(trifluoromethyl)-1-[[5-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-1,2,4-oxadiazol-3-yl]methyl]indol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-cyano-4-(trifluoromethyl)-1-[[5-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-1,2,4-oxadiazol-3-yl]methyl]indol-2-yl]propanoic acid
• PubChem CID: 90048622
• Molecular Formula: C23H12F6N4O3
• Molecular Weight: 506.36 g/mol
• Exact Mass: 506.08
• IUPAC Name: 3-[5-cyano-4-(trifluoromethyl)-1-[[5-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-1,2,4-oxadiazol-3-yl]methyl]indol-2-yl]propanoic acid
• SMILES: N#Cc1ccc2c(cc(CCC(=O)O)n2Cc2noc(-c3c#cccc3C(F)(F)F)n2)c1C(F)(F)F
• InChI: InChI=1S/C23H12F6N4O3/c24-22(25,26)16-4-2-1-3-14(16)21-31-18(32-36-21)11-33-13(6-8-19(34)35)9-15-17(33)7-5-12(10-30)20(15)23(27,28)29/h2,4-5,7,9H,6,8,11H2,(H,34,35)
• InChIKey: BZVZFNSYGOIXNH-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 104.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.36
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-4-(trifluoromethyl)-1-[[5-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-1,2,4-oxadiazol-3-yl]methyl]indol-2-yl]propanoic acid?

The IUPAC name of 3-[5-cyano-4-(trifluoromethyl)-1-[[5-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-1,2,4-oxadiazol-3-yl]methyl]indol-2-yl]propanoic acid (CID 90048622) is 3-[5-cyano-4-(trifluoromethyl)-1-[[5-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-1,2,4-oxadiazol-3-yl]methyl]indol-2-yl]propanoic acid.

What is the SMILES notation for 3-[5-cyano-4-(trifluoromethyl)-1-[[5-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-1,2,4-oxadiazol-3-yl]methyl]indol-2-yl]propanoic acid?

The canonical SMILES for 3-[5-cyano-4-(trifluoromethyl)-1-[[5-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-1,2,4-oxadiazol-3-yl]methyl]indol-2-yl]propanoic acid is N#Cc1ccc2c(cc(CCC(=O)O)n2Cc2noc(-c3c#cccc3C(F)(F)F)n2)c1C(F)(F)F.

What is the InChIKey of 3-[5-cyano-4-(trifluoromethyl)-1-[[5-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-1,2,4-oxadiazol-3-yl]methyl]indol-2-yl]propanoic acid?

The InChIKey is BZVZFNSYGOIXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F6N4O3/c24-22(25,26)16-4-2-1-3-14(16)21-31-18(32-36-21)11-33-13(6-8-19(34)35)9-15-17(33)7-5-12(10-30)20(15)23(27,28)29/h2,4-5,7,9H,6,8,11H2,(H,34,35).

What are the key properties of 3-[5-cyano-4-(trifluoromethyl)-1-[[5-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-1,2,4-oxadiazol-3-yl]methyl]indol-2-yl]propanoic acid?

3-[5-cyano-4-(trifluoromethyl)-1-[[5-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-1,2,4-oxadiazol-3-yl]methyl]indol-2-yl]propanoic acid has a molecular weight of 506.36 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-cyano-4-(trifluoromethyl)-1-[[5-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-1,2,4-oxadiazol-3-yl]methyl]indol-2-yl]propanoic acid is sourced from PubChem (CID 90048622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).