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

C30H39ClFN3O2 — CID 23629937

IUPACmethyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate
SMILESCCCN1C=NC(Cc2ccc(Cl)cc2)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C30H39ClFN3O2/c1-5-17-35-20-33-30(29(36)37-4,19-21-9-15-25(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,5,11-14,17,19H2,1-4H3
InChIKeyMOVJZAOFEKCKLI-UHFFFAOYSA-N
MW528.11 g/mol
LogP6.17
Rot. Bonds9

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

methyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate (PubChem CID 23629937) has the molecular formula C30H39ClFN3O2 and a molecular weight of 528.11 g/mol. Its IUPAC name is methyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate
PubChem CID23629937
Molecular FormulaC30H39ClFN3O2
Molecular Weight528.11 g/mol
Exact Mass527.27
IUPAC Namemethyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate
SMILESCCCN1C=NC(Cc2ccc(Cl)cc2)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C30H39ClFN3O2/c1-5-17-35-20-33-30(29(36)37-4,19-21-9-15-25(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,5,11-14,17,19H2,1-4H3
InChIKeyMOVJZAOFEKCKLI-UHFFFAOYSA-N
XLogP6.17
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.11
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate (CID 23629937) is methyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate is CCCN1C=NC(Cc2ccc(Cl)cc2)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of methyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate?
The InChIKey is MOVJZAOFEKCKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClFN3O2/c1-5-17-35-20-33-30(29(36)37-4,19-21-9-15-25(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,5,11-14,17,19H2,1-4H3.
What are the key properties of methyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate?
methyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate has a molecular weight of 528.11 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 23629937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).