5-acetamido-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid

C26H26F3N3O6 — CID 67870459

IUPAC5-acetamido-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(C(=O)O)c(NC(C)=O)n1Cc1ccc(OCc2cccc(C(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C26H26F3N3O6/c1-3-4-8-20-31-22(25(36)37)23(30-15(2)33)32(20)13-16-9-11-18(12-10-16)38-14-17-6-5-7-19(24(34)35)21(17)26(27,28)29/h5-7,9-12H,3-4,8,13-14H2,1-2H3,(H,30,33)(H,34,35)(H,36,37)
InChIKeyWZLLYWMMDUJTAW-UHFFFAOYSA-N
MW533.50 g/mol
LogP5.23
Rot. Bonds11

About 5-acetamido-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid

5-acetamido-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 67870459) has the molecular formula C26H26F3N3O6 and a molecular weight of 533.50 g/mol. Its IUPAC name is 5-acetamido-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetamido-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid
PubChem CID67870459
Molecular FormulaC26H26F3N3O6
Molecular Weight533.50 g/mol
Exact Mass533.18
IUPAC Name5-acetamido-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(C(=O)O)c(NC(C)=O)n1Cc1ccc(OCc2cccc(C(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C26H26F3N3O6/c1-3-4-8-20-31-22(25(36)37)23(30-15(2)33)32(20)13-16-9-11-18(12-10-16)38-14-17-6-5-7-19(24(34)35)21(17)26(27,28)29/h5-7,9-12H,3-4,8,13-14H2,1-2H3,(H,30,33)(H,34,35)(H,36,37)
InChIKeyWZLLYWMMDUJTAW-UHFFFAOYSA-N
XLogP5.23
TPSA130.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.50
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 5-acetamido-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid (CID 67870459) is 5-acetamido-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 5-acetamido-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 5-acetamido-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid is CCCCc1nc(C(=O)O)c(NC(C)=O)n1Cc1ccc(OCc2cccc(C(=O)O)c2C(F)(F)F)cc1.
What is the InChIKey of 5-acetamido-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid?
The InChIKey is WZLLYWMMDUJTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O6/c1-3-4-8-20-31-22(25(36)37)23(30-15(2)33)32(20)13-16-9-11-18(12-10-16)38-14-17-6-5-7-19(24(34)35)21(17)26(27,28)29/h5-7,9-12H,3-4,8,13-14H2,1-2H3,(H,30,33)(H,34,35)(H,36,37).
What are the key properties of 5-acetamido-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid?
5-acetamido-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 533.50 g/mol, XLogP of 5.23, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 67870459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).