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

C29H37ClFN3O2 — CID 152526371

IUPAC5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylic acid
SMILESCCCN1C=NC(Cc2ccc(Cl)cc2)(C(=O)O)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C29H37ClFN3O2/c1-4-16-34-19-32-29(28(35)36,18-20-8-14-24(30)15-9-20)27(34)22-12-10-21(11-13-22)26(33(2)3)23-6-5-7-25(31)17-23/h5-9,14-15,17,19,21-22,26-27H,4,10-13,16,18H2,1-3H3,(H,35,36)
InChIKeyYIPLEQLLSUIJOH-UHFFFAOYSA-N
MW514.09 g/mol
LogP6.08
Rot. Bonds9

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

5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylic acid (PubChem CID 152526371) has the molecular formula C29H37ClFN3O2 and a molecular weight of 514.09 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylic acid
PubChem CID152526371
Molecular FormulaC29H37ClFN3O2
Molecular Weight514.09 g/mol
Exact Mass513.26
IUPAC Name5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylic acid
SMILESCCCN1C=NC(Cc2ccc(Cl)cc2)(C(=O)O)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C29H37ClFN3O2/c1-4-16-34-19-32-29(28(35)36,18-20-8-14-24(30)15-9-20)27(34)22-12-10-21(11-13-22)26(33(2)3)23-6-5-7-25(31)17-23/h5-9,14-15,17,19,21-22,26-27H,4,10-13,16,18H2,1-3H3,(H,35,36)
InChIKeyYIPLEQLLSUIJOH-UHFFFAOYSA-N
XLogP6.08
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.09
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylic acid?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylic acid (CID 152526371) is 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylic acid.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylic acid?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylic acid is CCCN1C=NC(Cc2ccc(Cl)cc2)(C(=O)O)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylic acid?
The InChIKey is YIPLEQLLSUIJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClFN3O2/c1-4-16-34-19-32-29(28(35)36,18-20-8-14-24(30)15-9-20)27(34)22-12-10-21(11-13-22)26(33(2)3)23-6-5-7-25(31)17-23/h5-9,14-15,17,19,21-22,26-27H,4,10-13,16,18H2,1-3H3,(H,35,36).
What are the key properties of 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylic acid?
5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylic acid has a molecular weight of 514.09 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylic acid is sourced from PubChem (CID 152526371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).