3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylic acid

C30H39ClFN3O2 — CID 151820386

IUPAC3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylic acid
SMILESCCCCN1C=NC(Cc2ccc(Cl)cc2)(C(=O)O)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C30H39ClFN3O2/c1-4-5-17-35-20-33-30(29(36)37,19-21-9-15-25(31)16-10-21)28(35)23-13-11-22(12-14-23)27(34(2)3)24-7-6-8-26(32)18-24/h6-10,15-16,18,20,22-23,27-28H,4-5,11-14,17,19H2,1-3H3,(H,36,37)
InChIKeySCMUAXRNQLGVCJ-UHFFFAOYSA-N
MW528.11 g/mol
LogP6.47
Rot. Bonds10

About 3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylic acid

3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylic acid (PubChem CID 151820386) has the molecular formula C30H39ClFN3O2 and a molecular weight of 528.11 g/mol. Its IUPAC name is 3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylic acid
PubChem CID151820386
Molecular FormulaC30H39ClFN3O2
Molecular Weight528.11 g/mol
Exact Mass527.27
IUPAC Name3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylic acid
SMILESCCCCN1C=NC(Cc2ccc(Cl)cc2)(C(=O)O)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C30H39ClFN3O2/c1-4-5-17-35-20-33-30(29(36)37,19-21-9-15-25(31)16-10-21)28(35)23-13-11-22(12-14-23)27(34(2)3)24-7-6-8-26(32)18-24/h6-10,15-16,18,20,22-23,27-28H,4-5,11-14,17,19H2,1-3H3,(H,36,37)
InChIKeySCMUAXRNQLGVCJ-UHFFFAOYSA-N
XLogP6.47
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.11
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylic acid with MolForge

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Related Compounds

methyl (4S,5R)-4,5-bis(4-chlorophenyl)-3-(cyclopropylmethyl)-4H-imidazole-5-carboxylate
CID 90667277
methyl (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 54766769
Methyl 1-(3-chloro-4-fluorobenzyl)-5,5-dimethyl-4-phenyl-4,5-dihydro-1h-imidazole-4-carboxylate
CID 135391635
methyl 5-butan-2-yl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
CID 23629833
methyl 3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate
CID 23629883
methyl 5-[(4-chlorophenyl)methyl]-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate
CID 23629884
methyl 5-butyl-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate
CID 23629885
methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-3-propyl-4H-imidazole-5-carboxylate
CID 23629936
methyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate
CID 23629937
methyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate
CID 23629938
methyl 3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-propyl-4H-imidazole-5-carboxylate
CID 23629941
methyl 3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate
CID 23629943

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylic acid?
The IUPAC name of 3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylic acid (CID 151820386) is 3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylic acid.
What is the SMILES notation for 3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylic acid?
The canonical SMILES for 3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylic acid is CCCCN1C=NC(Cc2ccc(Cl)cc2)(C(=O)O)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of 3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylic acid?
The InChIKey is SCMUAXRNQLGVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClFN3O2/c1-4-5-17-35-20-33-30(29(36)37,19-21-9-15-25(31)16-10-21)28(35)23-13-11-22(12-14-23)27(34(2)3)24-7-6-8-26(32)18-24/h6-10,15-16,18,20,22-23,27-28H,4-5,11-14,17,19H2,1-3H3,(H,36,37).
What are the key properties of 3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylic acid?
3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylic acid has a molecular weight of 528.11 g/mol, XLogP of 6.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylic acid is sourced from PubChem (CID 151820386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).