1-[2-(acetamidomethyl)-5-chlorophenyl]-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid

C25H24Cl2FN3O3 — CID 67031990

IUPAC1-[2-(acetamidomethyl)-5-chlorophenyl]-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid
SMILESCC(=O)NCc1ccc(Cl)cc1-n1c(C2CCCCC2)nc(C(=O)O)c1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C25H24Cl2FN3O3/c1-14(32)29-13-17-7-9-18(26)12-21(17)31-23(16-8-10-20(28)19(27)11-16)22(25(33)34)30-24(31)15-5-3-2-4-6-15/h7-12,15H,2-6,13H2,1H3,(H,29,32)(H,33,34)
InChIKeyJIEUOCMWWFGUAE-UHFFFAOYSA-N
MW504.39 g/mol
LogP6.37
Rot. Bonds6

About 1-[2-(acetamidomethyl)-5-chlorophenyl]-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid

1-[2-(acetamidomethyl)-5-chlorophenyl]-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid (PubChem CID 67031990) has the molecular formula C25H24Cl2FN3O3 and a molecular weight of 504.39 g/mol. Its IUPAC name is 1-[2-(acetamidomethyl)-5-chlorophenyl]-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(acetamidomethyl)-5-chlorophenyl]-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid
PubChem CID67031990
Molecular FormulaC25H24Cl2FN3O3
Molecular Weight504.39 g/mol
Exact Mass503.12
IUPAC Name1-[2-(acetamidomethyl)-5-chlorophenyl]-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid
SMILESCC(=O)NCc1ccc(Cl)cc1-n1c(C2CCCCC2)nc(C(=O)O)c1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C25H24Cl2FN3O3/c1-14(32)29-13-17-7-9-18(26)12-21(17)31-23(16-8-10-20(28)19(27)11-16)22(25(33)34)30-24(31)15-5-3-2-4-6-15/h7-12,15H,2-6,13H2,1H3,(H,29,32)(H,33,34)
InChIKeyJIEUOCMWWFGUAE-UHFFFAOYSA-N
XLogP6.37
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.39
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-chloro-4-fluorophenyl)-1-(5-chloro-2-methylphenyl)-2-cyclohexylimidazole-4-carboxylic acid
CID 67954434
2-[4-chloro-2-[5-(3-chloro-4-fluorophenyl)-2-cyclohexyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)imidazol-1-yl]phenyl]acetic acid
CID 67954203
N-butyl-2-[4-chloro-2-[5-(3-chloro-4-fluorophenyl)-2-cyclohexyl-4-(2H-tetrazol-5-yl)imidazol-1-yl]phenyl]acetamide
CID 175273399
5-[5-chloro-2-[(dimethylamino)methyl]phenyl]-1-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid
CID 67031816
1-(6-carbamoyl-3-chloro-2-fluoro-4-methylphenyl)-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazole-4-carboxamide
CID 88531092
5-(3-chloro-4-fluorophenyl)-1-(5-chloro-2-fluorophenyl)-2-(2-methylphenyl)imidazole-4-carboxylic acid
CID 174651933
2-[2-[4-(5-amino-1,3,4-oxadiazol-2-yl)-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazol-1-yl]-4-chlorophenyl]-3,3-dimethylbutanamide
CID 142789828
N-[2-[4-chloro-2-[5-(3-chloro-4-fluorophenyl)-2-cyclohexyl-4-(2H-tetrazol-5-yl)imidazol-1-yl]phenyl]-3-pyridinyl]-N-methylacetamide
CID 174651929
2-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazol-4-yl]-6-methylbenzamide
CID 175273459
2-[2-[4-(5-amino-1,3,4-oxadiazol-2-yl)-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazol-1-yl]-4-chloro-3-fluorophenyl]-N-phenylacetamide
CID 67954180
5-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazol-4-yl]-2H-tetrazole
CID 67032499
ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-pyrrolidin-2-ylimidazole-4-carboxylate
CID 67954347

Frequently Asked Questions

What is the IUPAC name of 1-[2-(acetamidomethyl)-5-chlorophenyl]-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(acetamidomethyl)-5-chlorophenyl]-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid (CID 67031990) is 1-[2-(acetamidomethyl)-5-chlorophenyl]-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(acetamidomethyl)-5-chlorophenyl]-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(acetamidomethyl)-5-chlorophenyl]-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid is CC(=O)NCc1ccc(Cl)cc1-n1c(C2CCCCC2)nc(C(=O)O)c1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[2-(acetamidomethyl)-5-chlorophenyl]-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid?
The InChIKey is JIEUOCMWWFGUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2FN3O3/c1-14(32)29-13-17-7-9-18(26)12-21(17)31-23(16-8-10-20(28)19(27)11-16)22(25(33)34)30-24(31)15-5-3-2-4-6-15/h7-12,15H,2-6,13H2,1H3,(H,29,32)(H,33,34).
What are the key properties of 1-[2-(acetamidomethyl)-5-chlorophenyl]-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid?
1-[2-(acetamidomethyl)-5-chlorophenyl]-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid has a molecular weight of 504.39 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(acetamidomethyl)-5-chlorophenyl]-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid is sourced from PubChem (CID 67031990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).