methyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate

C32H44FN3O2 — CID 23630037

IUPACmethyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
SMILESCCCCC1(C(=O)OC)N=CN(CCc2ccccc2)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C32H44FN3O2/c1-5-6-20-32(31(37)38-4)30(36(23-34-32)21-19-24-11-8-7-9-12-24)26-17-15-25(16-18-26)29(35(2)3)27-13-10-14-28(33)22-27/h7-14,22-23,25-26,29-30H,5-6,15-21H2,1-4H3
InChIKeyHWTKTAACOBVMEW-UHFFFAOYSA-N
MW521.72 g/mol
LogP6.29
Rot. Bonds11

About methyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate

methyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate (PubChem CID 23630037) has the molecular formula C32H44FN3O2 and a molecular weight of 521.72 g/mol. Its IUPAC name is methyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
PubChem CID23630037
Molecular FormulaC32H44FN3O2
Molecular Weight521.72 g/mol
Exact Mass521.34
IUPAC Namemethyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
SMILESCCCCC1(C(=O)OC)N=CN(CCc2ccccc2)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C32H44FN3O2/c1-5-6-20-32(31(37)38-4)30(36(23-34-32)21-19-24-11-8-7-9-12-24)26-17-15-25(16-18-26)29(35(2)3)27-13-10-14-28(33)22-27/h7-14,22-23,25-26,29-30H,5-6,15-21H2,1-4H3
InChIKeyHWTKTAACOBVMEW-UHFFFAOYSA-N
XLogP6.29
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.72
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate (CID 23630037) is methyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate is CCCCC1(C(=O)OC)N=CN(CCc2ccccc2)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of methyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate?
The InChIKey is HWTKTAACOBVMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FN3O2/c1-5-6-20-32(31(37)38-4)30(36(23-34-32)21-19-24-11-8-7-9-12-24)26-17-15-25(16-18-26)29(35(2)3)27-13-10-14-28(33)22-27/h7-14,22-23,25-26,29-30H,5-6,15-21H2,1-4H3.
What are the key properties of methyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate?
methyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate has a molecular weight of 521.72 g/mol, XLogP of 6.29, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate is sourced from PubChem (CID 23630037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).