2-methyl-2-[4-[(1R)-1-[5-oxo-4-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid

C26H28F3N3O5S — CID 46701074

About 2-methyl-2-[4-[(1R)-1-[5-oxo-4-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid

2-methyl-2-[4-[(1R)-1-[5-oxo-4-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid (PubChem CID 46701074) has the molecular formula C26H28F3N3O5S and a molecular weight of 551.59 g/mol. Its IUPAC name is 2-methyl-2-[4-[(1R)-1-[5-oxo-4-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[(1R)-1-[5-oxo-4-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid
• PubChem CID: 46701074
• Molecular Formula: C26H28F3N3O5S
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.17
• IUPAC Name: 2-methyl-2-[4-[(1R)-1-[5-oxo-4-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid
• SMILES: CCCn1c([C@@H](C)OC(=O)c2ccc(SC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C(F)(F)F)cc2)c1=O
• InChI: InChI=1S/C26H28F3N3O5S/c1-5-14-31-21(30-32(24(31)36)15-17-6-10-19(11-7-17)26(27,28)29)16(2)37-22(33)18-8-12-20(13-9-18)38-25(3,4)23(34)35/h6-13,16H,5,14-15H2,1-4H3,(H,34,35)/t16-/m1/s1
• InChIKey: YWXSKKBEGJGDHV-MRXNPFEDSA-N
• XLogP: 5.40
• TPSA: 103.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[(1R)-1-[5-oxo-4-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid?

The IUPAC name of 2-methyl-2-[4-[(1R)-1-[5-oxo-4-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid (CID 46701074) is 2-methyl-2-[4-[(1R)-1-[5-oxo-4-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid.

What is the SMILES notation for 2-methyl-2-[4-[(1R)-1-[5-oxo-4-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid?

The canonical SMILES for 2-methyl-2-[4-[(1R)-1-[5-oxo-4-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid is CCCn1c([C@@H](C)OC(=O)c2ccc(SC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C(F)(F)F)cc2)c1=O.

What is the InChIKey of 2-methyl-2-[4-[(1R)-1-[5-oxo-4-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid?

The InChIKey is YWXSKKBEGJGDHV-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H28F3N3O5S/c1-5-14-31-21(30-32(24(31)36)15-17-6-10-19(11-7-17)26(27,28)29)16(2)37-22(33)18-8-12-20(13-9-18)38-25(3,4)23(34)35/h6-13,16H,5,14-15H2,1-4H3,(H,34,35)/t16-/m1/s1.

What are the key properties of 2-methyl-2-[4-[(1R)-1-[5-oxo-4-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid?

2-methyl-2-[4-[(1R)-1-[5-oxo-4-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid has a molecular weight of 551.59 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[(1R)-1-[5-oxo-4-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid is sourced from PubChem (CID 46701074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).