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

C27H42FN3O2 — CID 23629938

IUPACmethyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate
SMILESCCCCC1(C(=O)OC)N=CN(CCC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C27H42FN3O2/c1-6-8-16-27(26(32)33-5)25(31(17-7-2)19-29-27)21-14-12-20(13-15-21)24(30(3)4)22-10-9-11-23(28)18-22/h9-11,18-21,24-25H,6-8,12-17H2,1-5H3
InChIKeyYQKNRFFVZLGAAC-UHFFFAOYSA-N
MW459.65 g/mol
LogP5.46
Rot. Bonds10

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

methyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate (PubChem CID 23629938) has the molecular formula C27H42FN3O2 and a molecular weight of 459.65 g/mol. Its IUPAC name is methyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate
PubChem CID23629938
Molecular FormulaC27H42FN3O2
Molecular Weight459.65 g/mol
Exact Mass459.33
IUPAC Namemethyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate
SMILESCCCCC1(C(=O)OC)N=CN(CCC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C27H42FN3O2/c1-6-8-16-27(26(32)33-5)25(31(17-7-2)19-29-27)21-14-12-20(13-15-21)24(30(3)4)22-10-9-11-23(28)18-22/h9-11,18-21,24-25H,6-8,12-17H2,1-5H3
InChIKeyYQKNRFFVZLGAAC-UHFFFAOYSA-N
XLogP5.46
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.65
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate (CID 23629938) is methyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate is CCCCC1(C(=O)OC)N=CN(CCC)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-propyl-4H-imidazole-5-carboxylate?
The InChIKey is YQKNRFFVZLGAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42FN3O2/c1-6-8-16-27(26(32)33-5)25(31(17-7-2)19-29-27)21-14-12-20(13-15-21)24(30(3)4)22-10-9-11-23(28)18-22/h9-11,18-21,24-25H,6-8,12-17H2,1-5H3.
What are the key properties of methyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate?
methyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate has a molecular weight of 459.65 g/mol, XLogP of 5.46, 10 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-propyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 23629938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).