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

C38H38F3N3O3 — CID 10197033

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccc(C(F)(F)F)cc2)c1CN(Cc1cccc(OCC)c1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C38H38F3N3O3/c1-3-5-20-44-33(36(42-37(44)30-11-7-6-8-12-30)29-15-17-31(18-16-29)38(39,40)41)25-43(23-27-10-9-13-32(21-27)45-4-2)24-28-14-19-34-35(22-28)47-26-46-34/h6-19,21-22H,3-5,20,23-26H2,1-2H3
InChIKeyIWTFYJDHOUSEQM-UHFFFAOYSA-N
MW641.73 g/mol
LogP9.37
Rot. Bonds13

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine (PubChem CID 10197033) has the molecular formula C38H38F3N3O3 and a molecular weight of 641.73 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine
PubChem CID10197033
Molecular FormulaC38H38F3N3O3
Molecular Weight641.73 g/mol
Exact Mass641.29
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccc(C(F)(F)F)cc2)c1CN(Cc1cccc(OCC)c1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C38H38F3N3O3/c1-3-5-20-44-33(36(42-37(44)30-11-7-6-8-12-30)29-15-17-31(18-16-29)38(39,40)41)25-43(23-27-10-9-13-32(21-27)45-4-2)24-28-14-19-34-35(22-28)47-26-46-34/h6-19,21-22H,3-5,20,23-26H2,1-2H3
InChIKeyIWTFYJDHOUSEQM-UHFFFAOYSA-N
XLogP9.37
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.73
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[4-(trifluoromethyl)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-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine (CID 10197033) is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[4-(trifluoromethyl)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-[4-(trifluoromethyl)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-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine is CCCCn1c(-c2ccccc2)nc(-c2ccc(C(F)(F)F)cc2)c1CN(Cc1cccc(OCC)c1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine?
The InChIKey is IWTFYJDHOUSEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F3N3O3/c1-3-5-20-44-33(36(42-37(44)30-11-7-6-8-12-30)29-15-17-31(18-16-29)38(39,40)41)25-43(23-27-10-9-13-32(21-27)45-4-2)24-28-14-19-34-35(22-28)47-26-46-34/h6-19,21-22H,3-5,20,23-26H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine?
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine has a molecular weight of 641.73 g/mol, XLogP of 9.37, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine is sourced from PubChem (CID 10197033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).