2-[4-[[5-(3-methylbutyl)-2-oxo-3-propanoyl-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid

C26H27F3N2O4 — CID 19740626

About 2-[4-[[5-(3-methylbutyl)-2-oxo-3-propanoyl-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-(3-methylbutyl)-2-oxo-3-propanoyl-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19740626) has the molecular formula C26H27F3N2O4 and a molecular weight of 488.51 g/mol. Its IUPAC name is 2-[4-[[5-(3-methylbutyl)-2-oxo-3-propanoyl-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-(3-methylbutyl)-2-oxo-3-propanoyl-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 19740626
• Molecular Formula: C26H27F3N2O4
• Molecular Weight: 488.51 g/mol
• Exact Mass: 488.19
• IUPAC Name: 2-[4-[[5-(3-methylbutyl)-2-oxo-3-propanoyl-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCC(=O)n1c(C(F)(F)F)c(CCC(C)C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1=O
• InChI: InChI=1S/C26H27F3N2O4/c1-4-22(32)31-23(26(27,28)29)21(14-9-16(2)3)30(25(31)35)15-17-10-12-18(13-11-17)19-7-5-6-8-20(19)24(33)34/h5-8,10-13,16H,4,9,14-15H2,1-3H3,(H,33,34)
• InChIKey: KIZKXGJCUWUSNM-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 81.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.51
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(3-methylbutyl)-2-oxo-3-propanoyl-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[5-(3-methylbutyl)-2-oxo-3-propanoyl-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid (CID 19740626) is 2-[4-[[5-(3-methylbutyl)-2-oxo-3-propanoyl-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[5-(3-methylbutyl)-2-oxo-3-propanoyl-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[5-(3-methylbutyl)-2-oxo-3-propanoyl-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid is CCC(=O)n1c(C(F)(F)F)c(CCC(C)C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1=O.

What is the InChIKey of 2-[4-[[5-(3-methylbutyl)-2-oxo-3-propanoyl-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is KIZKXGJCUWUSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O4/c1-4-22(32)31-23(26(27,28)29)21(14-9-16(2)3)30(25(31)35)15-17-10-12-18(13-11-17)19-7-5-6-8-20(19)24(33)34/h5-8,10-13,16H,4,9,14-15H2,1-3H3,(H,33,34).

What are the key properties of 2-[4-[[5-(3-methylbutyl)-2-oxo-3-propanoyl-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[5-(3-methylbutyl)-2-oxo-3-propanoyl-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 488.51 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-(3-methylbutyl)-2-oxo-3-propanoyl-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19740626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).