methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate

C33H34F3N3O4 — CID 18438208

IUPACmethyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate
SMILESCCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(C(=O)OC)cc1)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C33H34F3N3O4/c1-3-4-16-39-27(30(33(34,35)36)37-31(39)25-8-6-5-7-9-25)22-38(20-23-10-13-26(14-11-23)32(40)41-2)21-24-12-15-28-29(19-24)43-18-17-42-28/h5-15,19H,3-4,16-18,20-22H2,1-2H3
InChIKeyMUDZGUYQBNSUTE-UHFFFAOYSA-N
MW593.65 g/mol
LogP7.13
Rot. Bonds11

About methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate

methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate (PubChem CID 18438208) has the molecular formula C33H34F3N3O4 and a molecular weight of 593.65 g/mol. Its IUPAC name is methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate
PubChem CID18438208
Molecular FormulaC33H34F3N3O4
Molecular Weight593.65 g/mol
Exact Mass593.25
IUPAC Namemethyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate
SMILESCCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(C(=O)OC)cc1)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C33H34F3N3O4/c1-3-4-16-39-27(30(33(34,35)36)37-31(39)25-8-6-5-7-9-25)22-38(20-23-10-13-26(14-11-23)32(40)41-2)21-24-12-15-28-29(19-24)43-18-17-42-28/h5-15,19H,3-4,16-18,20-22H2,1-2H3
InChIKeyMUDZGUYQBNSUTE-UHFFFAOYSA-N
XLogP7.13
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.65
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

Methyl 1-benzyl-2-(3,4-dibenzyloxyphenyl)benzimidazole-5-carboxylate
CID 3008663
Ethyl 2-(4-((3-fluorobenzyl)oxy)-3-methoxyphenyl)-1-methyl-1h-benzo[d]imidazole-5-carboxylate
CID 156583439
Ethyl 2-(4-((3-fluorobenzyl)oxy)-3-methoxyphenyl)-1-propyl-1h-benzo[d]imidazole-5-carboxylate
CID 156583445
Ethyl 1-butyl-2-(4-((3-fluorobenzyl)oxy)-3-methoxyphenyl)-1h-benzo[d]imidazole-5-carboxylate
CID 156583451
Ethyl 2-(4-((3-fluorobenzyl)oxy)-3-methoxyphenyl)-1-pentyl-1h-benzo[d]imidazole-5-carboxylate
CID 156583455
Ethyl 2-(4-((3-fluorobenzyl)oxy)-3-methoxyphenyl)-1-hexyl-1h-benzo[d]imidazole-5-carboxylate
CID 156583459
1-Cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)benzimidazole-5-carboxylic acid
CID 491109
N-[[3-butyl-2-(2-fluorophenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenylmethanamine
CID 10140948
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
CID 10153535
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine
CID 10197033
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine
CID 10197078
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(E)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
CID 10240222

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate (CID 18438208) is methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate is CCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(C(=O)OC)cc1)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate?
The InChIKey is MUDZGUYQBNSUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N3O4/c1-3-4-16-39-27(30(33(34,35)36)37-31(39)25-8-6-5-7-9-25)22-38(20-23-10-13-26(14-11-23)32(40)41-2)21-24-12-15-28-29(19-24)43-18-17-42-28/h5-15,19H,3-4,16-18,20-22H2,1-2H3.
What are the key properties of methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate?
methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate has a molecular weight of 593.65 g/mol, XLogP of 7.13, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate is sourced from PubChem (CID 18438208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).