5-[5-chloro-2-[(dimethylamino)methyl]phenyl]-1-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid

C25H26Cl2FN3O2 — CID 67031816

IUPAC5-[5-chloro-2-[(dimethylamino)methyl]phenyl]-1-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid
SMILESCN(C)Cc1ccc(Cl)cc1-c1c(C(=O)O)nc(C2CCCCC2)n1-c1cccc(Cl)c1F
InChIInChI=1S/C25H26Cl2FN3O2/c1-30(2)14-16-11-12-17(26)13-18(16)23-22(25(32)33)29-24(15-7-4-3-5-8-15)31(23)20-10-6-9-19(27)21(20)28/h6,9-13,15H,3-5,7-8,14H2,1-2H3,(H,32,33)
InChIKeyMEHKRTUKYWUERL-UHFFFAOYSA-N
MW490.41 g/mol
LogP6.79
Rot. Bonds6

About 5-[5-chloro-2-[(dimethylamino)methyl]phenyl]-1-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid

5-[5-chloro-2-[(dimethylamino)methyl]phenyl]-1-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid (PubChem CID 67031816) has the molecular formula C25H26Cl2FN3O2 and a molecular weight of 490.41 g/mol. Its IUPAC name is 5-[5-chloro-2-[(dimethylamino)methyl]phenyl]-1-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[5-chloro-2-[(dimethylamino)methyl]phenyl]-1-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid
PubChem CID67031816
Molecular FormulaC25H26Cl2FN3O2
Molecular Weight490.41 g/mol
Exact Mass489.14
IUPAC Name5-[5-chloro-2-[(dimethylamino)methyl]phenyl]-1-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid
SMILESCN(C)Cc1ccc(Cl)cc1-c1c(C(=O)O)nc(C2CCCCC2)n1-c1cccc(Cl)c1F
InChIInChI=1S/C25H26Cl2FN3O2/c1-30(2)14-16-11-12-17(26)13-18(16)23-22(25(32)33)29-24(15-7-4-3-5-8-15)31(23)20-10-6-9-19(27)21(20)28/h6,9-13,15H,3-5,7-8,14H2,1-2H3,(H,32,33)
InChIKeyMEHKRTUKYWUERL-UHFFFAOYSA-N
XLogP6.79
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.41
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[5-chloro-2-[(dimethylamino)methyl]phenyl]-1-(3-chloro-2-fluorophenyl)-2-phenylimidazol-4-yl]benzamide
CID 174651857
1-[2-(acetamidomethyl)-5-chlorophenyl]-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid
CID 67031990
5-(3-chloro-4-fluorophenyl)-1-(5-chloro-2-methylphenyl)-2-cyclohexylimidazole-4-carboxylic acid
CID 67954434
2-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazol-4-yl]-6-methylbenzamide
CID 175273459
tert-butyl 2-[2-[4-(5-amino-1,3,4-oxadiazol-2-yl)-5-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazol-1-yl]-4-chlorophenyl]acetate
CID 123236388
5-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazol-4-yl]-2H-tetrazole
CID 67032499
5-(3-chloro-2-fluorophenyl)-1-(5-chloro-2-methylphenyl)-2-(3-methylphenyl)imidazole-4-carboxylic acid
CID 67954123
ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-pyrrolidin-2-ylimidazole-4-carboxylate
CID 67954347
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
2-[2-(5-bromo-2-cyclohexyl-4-ethoxycarbonylimidazol-1-yl)-4-chloro-3-fluorophenyl]acetic acid
CID 67032052
5-(4-chloro-2-fluorophenyl)-2-cyclohexyl-3-methylimidazol-4-amine
CID 114859800
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

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-[(dimethylamino)methyl]phenyl]-1-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid?
The IUPAC name of 5-[5-chloro-2-[(dimethylamino)methyl]phenyl]-1-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid (CID 67031816) is 5-[5-chloro-2-[(dimethylamino)methyl]phenyl]-1-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid.
What is the SMILES notation for 5-[5-chloro-2-[(dimethylamino)methyl]phenyl]-1-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid?
The canonical SMILES for 5-[5-chloro-2-[(dimethylamino)methyl]phenyl]-1-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid is CN(C)Cc1ccc(Cl)cc1-c1c(C(=O)O)nc(C2CCCCC2)n1-c1cccc(Cl)c1F.
What is the InChIKey of 5-[5-chloro-2-[(dimethylamino)methyl]phenyl]-1-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid?
The InChIKey is MEHKRTUKYWUERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2FN3O2/c1-30(2)14-16-11-12-17(26)13-18(16)23-22(25(32)33)29-24(15-7-4-3-5-8-15)31(23)20-10-6-9-19(27)21(20)28/h6,9-13,15H,3-5,7-8,14H2,1-2H3,(H,32,33).
What are the key properties of 5-[5-chloro-2-[(dimethylamino)methyl]phenyl]-1-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid?
5-[5-chloro-2-[(dimethylamino)methyl]phenyl]-1-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid has a molecular weight of 490.41 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-[(dimethylamino)methyl]phenyl]-1-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid is sourced from PubChem (CID 67031816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).