N,N-dimethyl-2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethanamine

C28H30F3N3O4 — CID 19353938

IUPACN,N-dimethyl-2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethanamine
SMILESCOc1cc(-c2nc3ccc(OCCN(C)C)cc3n2Cc2ccccc2C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C28H30F3N3O4/c1-33(2)12-13-38-20-10-11-22-23(16-20)34(17-18-8-6-7-9-21(18)28(29,30)31)27(32-22)19-14-24(35-3)26(37-5)25(15-19)36-4/h6-11,14-16H,12-13,17H2,1-5H3
InChIKeyVXGBXRIKTYSYFH-UHFFFAOYSA-N
MW529.56 g/mol
LogP5.74
Rot. Bonds10

About N,N-dimethyl-2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethanamine

N,N-dimethyl-2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethanamine (PubChem CID 19353938) has the molecular formula C28H30F3N3O4 and a molecular weight of 529.56 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethanamine
PubChem CID19353938
Molecular FormulaC28H30F3N3O4
Molecular Weight529.56 g/mol
Exact Mass529.22
IUPAC NameN,N-dimethyl-2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethanamine
SMILESCOc1cc(-c2nc3ccc(OCCN(C)C)cc3n2Cc2ccccc2C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C28H30F3N3O4/c1-33(2)12-13-38-20-10-11-22-23(16-20)34(17-18-8-6-7-9-21(18)28(29,30)31)27(32-22)19-14-24(35-3)26(37-5)25(15-19)36-4/h6-11,14-16H,12-13,17H2,1-5H3
InChIKeyVXGBXRIKTYSYFH-UHFFFAOYSA-N
XLogP5.74
TPSA57.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethanamine?
The IUPAC name of N,N-dimethyl-2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethanamine (CID 19353938) is N,N-dimethyl-2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethanamine.
What is the SMILES notation for N,N-dimethyl-2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethanamine?
The canonical SMILES for N,N-dimethyl-2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethanamine is COc1cc(-c2nc3ccc(OCCN(C)C)cc3n2Cc2ccccc2C(F)(F)F)cc(OC)c1OC.
What is the InChIKey of N,N-dimethyl-2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethanamine?
The InChIKey is VXGBXRIKTYSYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O4/c1-33(2)12-13-38-20-10-11-22-23(16-20)34(17-18-8-6-7-9-21(18)28(29,30)31)27(32-22)19-14-24(35-3)26(37-5)25(15-19)36-4/h6-11,14-16H,12-13,17H2,1-5H3.
What are the key properties of N,N-dimethyl-2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethanamine?
N,N-dimethyl-2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethanamine has a molecular weight of 529.56 g/mol, XLogP of 5.74, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethanamine is sourced from PubChem (CID 19353938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).