N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine

C38H38F3N3O4 — CID 10197078

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2cccc(OC(F)(F)F)c2)c1CN(Cc1cccc(OCC)c1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C38H38F3N3O4/c1-3-5-19-44-33(36(42-37(44)29-12-7-6-8-13-29)30-14-10-16-32(22-30)48-38(39,40)41)25-43(23-27-11-9-15-31(20-27)45-4-2)24-28-17-18-34-35(21-28)47-26-46-34/h6-18,20-22H,3-5,19,23-26H2,1-2H3
InChIKeyDOZWEOHWXCZOFD-UHFFFAOYSA-N
MW657.73 g/mol
LogP9.25
Rot. Bonds14

About N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine

N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine (PubChem CID 10197078) has the molecular formula C38H38F3N3O4 and a molecular weight of 657.73 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine
PubChem CID10197078
Molecular FormulaC38H38F3N3O4
Molecular Weight657.73 g/mol
Exact Mass657.28
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2cccc(OC(F)(F)F)c2)c1CN(Cc1cccc(OCC)c1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C38H38F3N3O4/c1-3-5-19-44-33(36(42-37(44)29-12-7-6-8-13-29)30-14-10-16-32(22-30)48-38(39,40)41)25-43(23-27-11-9-15-31(20-27)45-4-2)24-28-17-18-34-35(21-28)47-26-46-34/h6-18,20-22H,3-5,19,23-26H2,1-2H3
InChIKeyDOZWEOHWXCZOFD-UHFFFAOYSA-N
XLogP9.25
TPSA57.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.73
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine 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 N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine?
The IUPAC name of 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) is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine is CCCCn1c(-c2ccccc2)nc(-c2cccc(OC(F)(F)F)c2)c1CN(Cc1cccc(OCC)c1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine?
The InChIKey is DOZWEOHWXCZOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F3N3O4/c1-3-5-19-44-33(36(42-37(44)29-12-7-6-8-13-29)30-14-10-16-32(22-30)48-38(39,40)41)25-43(23-27-11-9-15-31(20-27)45-4-2)24-28-17-18-34-35(21-28)47-26-46-34/h6-18,20-22H,3-5,19,23-26H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine?
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine has a molecular weight of 657.73 g/mol, XLogP of 9.25, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine is sourced from PubChem (CID 10197078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).