3-[[5-methyl-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoyl]amino]propanoic acid

C24H25F3N4O4 — CID 143921164

About 3-[[5-methyl-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoyl]amino]propanoic acid

3-[[5-methyl-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoyl]amino]propanoic acid (PubChem CID 143921164) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is 3-[[5-methyl-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-methyl-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoyl]amino]propanoic acid
• PubChem CID: 143921164
• Molecular Formula: C24H25F3N4O4
• Molecular Weight: 490.48 g/mol
• Exact Mass: 490.18
• IUPAC Name: 3-[[5-methyl-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoyl]amino]propanoic acid
• SMILES: Cc1ccc(OC(C)(C)c2nnc(-c3ccccc3C(F)(F)F)n2C)c(C(=O)NCCC(=O)O)c1
• InChI: InChI=1S/C24H25F3N4O4/c1-14-9-10-18(16(13-14)21(34)28-12-11-19(32)33)35-23(2,3)22-30-29-20(31(22)4)15-7-5-6-8-17(15)24(25,26)27/h5-10,13H,11-12H2,1-4H3,(H,28,34)(H,32,33)
• InChIKey: SQSLAVCEQVLETB-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.48
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[5-methyl-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoyl]amino]propanoic acid (CID 143921164) is 3-[[5-methyl-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[5-methyl-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[5-methyl-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoyl]amino]propanoic acid is Cc1ccc(OC(C)(C)c2nnc(-c3ccccc3C(F)(F)F)n2C)c(C(=O)NCCC(=O)O)c1.

What is the InChIKey of 3-[[5-methyl-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoyl]amino]propanoic acid?

The InChIKey is SQSLAVCEQVLETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O4/c1-14-9-10-18(16(13-14)21(34)28-12-11-19(32)33)35-23(2,3)22-30-29-20(31(22)4)15-7-5-6-8-17(15)24(25,26)27/h5-10,13H,11-12H2,1-4H3,(H,28,34)(H,32,33).

What are the key properties of 3-[[5-methyl-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoyl]amino]propanoic acid?

3-[[5-methyl-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoyl]amino]propanoic acid has a molecular weight of 490.48 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-methyl-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 143921164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).