N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3,4-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine

C39H39F4N3O3 — CID 10175603

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3,4-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccc(C)c(C)c2)c1CN(Cc1cccc(OC(F)(F)C(F)F)c1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C39H39F4N3O3/c1-4-5-18-46-33(36(31-16-14-26(2)27(3)19-31)44-37(46)30-11-7-6-8-12-30)24-45(23-29-15-17-34-35(21-29)48-25-47-34)22-28-10-9-13-32(20-28)49-39(42,43)38(40)41/h6-17,19-21,38H,4-5,18,22-25H2,1-3H3
InChIKeyLXJSSKURSZVJGZ-UHFFFAOYSA-N
MW673.75 g/mol
LogP9.80
Rot. Bonds14

About N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3,4-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine

N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3,4-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine (PubChem CID 10175603) has the molecular formula C39H39F4N3O3 and a molecular weight of 673.75 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3,4-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3,4-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
PubChem CID10175603
Molecular FormulaC39H39F4N3O3
Molecular Weight673.75 g/mol
Exact Mass673.29
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3,4-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccc(C)c(C)c2)c1CN(Cc1cccc(OC(F)(F)C(F)F)c1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C39H39F4N3O3/c1-4-5-18-46-33(36(31-16-14-26(2)27(3)19-31)44-37(46)30-11-7-6-8-12-30)24-45(23-29-15-17-34-35(21-29)48-25-47-34)22-28-10-9-13-32(20-28)49-39(42,43)38(40)41/h6-17,19-21,38H,4-5,18,22-25H2,1-3H3
InChIKeyLXJSSKURSZVJGZ-UHFFFAOYSA-N
XLogP9.80
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.75
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3,4-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3,4-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine (CID 10175603) is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3,4-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3,4-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3,4-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine is CCCCn1c(-c2ccccc2)nc(-c2ccc(C)c(C)c2)c1CN(Cc1cccc(OC(F)(F)C(F)F)c1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3,4-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine?
The InChIKey is LXJSSKURSZVJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F4N3O3/c1-4-5-18-46-33(36(31-16-14-26(2)27(3)19-31)44-37(46)30-11-7-6-8-12-30)24-45(23-29-15-17-34-35(21-29)48-25-47-34)22-28-10-9-13-32(20-28)49-39(42,43)38(40)41/h6-17,19-21,38H,4-5,18,22-25H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3,4-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine?
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3,4-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine has a molecular weight of 673.75 g/mol, XLogP of 9.80, 14 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-5-(3,4-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine is sourced from PubChem (CID 10175603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).