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

C33H46FN3O2 — CID 23629833

IUPACmethyl 5-butan-2-yl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
SMILESCCC(C)C1(C(=O)OC)N=CN(CCc2ccccc2)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C33H46FN3O2/c1-6-24(2)33(32(38)39-5)30(37(23-35-33)20-19-25-11-8-7-9-12-25)21-26-15-17-27(18-16-26)31(36(3)4)28-13-10-14-29(34)22-28/h7-14,22-24,26-27,30-31H,6,15-21H2,1-5H3
InChIKeyIXPNIQKOICUILN-UHFFFAOYSA-N
MW535.75 g/mol
LogP6.54
Rot. Bonds11

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

methyl 5-butan-2-yl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate (PubChem CID 23629833) has the molecular formula C33H46FN3O2 and a molecular weight of 535.75 g/mol. Its IUPAC name is methyl 5-butan-2-yl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-butan-2-yl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
PubChem CID23629833
Molecular FormulaC33H46FN3O2
Molecular Weight535.75 g/mol
Exact Mass535.36
IUPAC Namemethyl 5-butan-2-yl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
SMILESCCC(C)C1(C(=O)OC)N=CN(CCc2ccccc2)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C33H46FN3O2/c1-6-24(2)33(32(38)39-5)30(37(23-35-33)20-19-25-11-8-7-9-12-25)21-26-15-17-27(18-16-26)31(36(3)4)28-13-10-14-29(34)22-28/h7-14,22-24,26-27,30-31H,6,15-21H2,1-5H3
InChIKeyIXPNIQKOICUILN-UHFFFAOYSA-N
XLogP6.54
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.75
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-butan-2-yl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(2-phenylethyl)-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-butan-2-yl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 5-butan-2-yl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate (CID 23629833) is methyl 5-butan-2-yl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 5-butan-2-yl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 5-butan-2-yl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate is CCC(C)C1(C(=O)OC)N=CN(CCc2ccccc2)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of methyl 5-butan-2-yl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate?
The InChIKey is IXPNIQKOICUILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46FN3O2/c1-6-24(2)33(32(38)39-5)30(37(23-35-33)20-19-25-11-8-7-9-12-25)21-26-15-17-27(18-16-26)31(36(3)4)28-13-10-14-29(34)22-28/h7-14,22-24,26-27,30-31H,6,15-21H2,1-5H3.
What are the key properties of methyl 5-butan-2-yl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate?
methyl 5-butan-2-yl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate has a molecular weight of 535.75 g/mol, XLogP of 6.54, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-butan-2-yl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate is sourced from PubChem (CID 23629833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).