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

C27H28F3N3O6 — CID 67870662

IUPAC5-[acetyl(methyl)amino]-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(C(=O)O)c(N(C)C(C)=O)n1Cc1ccc(OCc2cccc(C(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C27H28F3N3O6/c1-4-5-9-21-31-23(26(37)38)24(32(3)16(2)34)33(21)14-17-10-12-19(13-11-17)39-15-18-7-6-8-20(25(35)36)22(18)27(28,29)30/h6-8,10-13H,4-5,9,14-15H2,1-3H3,(H,35,36)(H,37,38)
InChIKeyLKWKSVXHRXKJKB-UHFFFAOYSA-N
MW547.53 g/mol
LogP5.25
Rot. Bonds11

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

5-[acetyl(methyl)amino]-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 67870662) has the molecular formula C27H28F3N3O6 and a molecular weight of 547.53 g/mol. Its IUPAC name is 5-[acetyl(methyl)amino]-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[acetyl(methyl)amino]-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid
PubChem CID67870662
Molecular FormulaC27H28F3N3O6
Molecular Weight547.53 g/mol
Exact Mass547.19
IUPAC Name5-[acetyl(methyl)amino]-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(C(=O)O)c(N(C)C(C)=O)n1Cc1ccc(OCc2cccc(C(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C27H28F3N3O6/c1-4-5-9-21-31-23(26(37)38)24(32(3)16(2)34)33(21)14-17-10-12-19(13-11-17)39-15-18-7-6-8-20(25(35)36)22(18)27(28,29)30/h6-8,10-13H,4-5,9,14-15H2,1-3H3,(H,35,36)(H,37,38)
InChIKeyLKWKSVXHRXKJKB-UHFFFAOYSA-N
XLogP5.25
TPSA121.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.53
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[acetyl(methyl)amino]-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 5-[acetyl(methyl)amino]-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid (CID 67870662) is 5-[acetyl(methyl)amino]-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 5-[acetyl(methyl)amino]-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 5-[acetyl(methyl)amino]-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid is CCCCc1nc(C(=O)O)c(N(C)C(C)=O)n1Cc1ccc(OCc2cccc(C(=O)O)c2C(F)(F)F)cc1.
What is the InChIKey of 5-[acetyl(methyl)amino]-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid?
The InChIKey is LKWKSVXHRXKJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O6/c1-4-5-9-21-31-23(26(37)38)24(32(3)16(2)34)33(21)14-17-10-12-19(13-11-17)39-15-18-7-6-8-20(25(35)36)22(18)27(28,29)30/h6-8,10-13H,4-5,9,14-15H2,1-3H3,(H,35,36)(H,37,38).
What are the key properties of 5-[acetyl(methyl)amino]-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid?
5-[acetyl(methyl)amino]-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 547.53 g/mol, XLogP of 5.25, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[acetyl(methyl)amino]-2-butyl-1-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 67870662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).