4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide

C26H25F3N4O3 — CID 66563183

IUPAC4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(OC)c4)cc32)cc1C
InChIInChI=1S/C26H25F3N4O3/c1-16-11-17(7-8-21(16)25(34)30-2)33-15-32-24-22(31-10-9-26(27,28)29)13-20(14-23(24)33)36-19-6-4-5-18(12-19)35-3/h4-8,11-15,31H,9-10H2,1-3H3,(H,30,34)
InChIKeyXLNLYUWHDCRSNA-UHFFFAOYSA-N
MW498.51 g/mol
LogP5.86
Rot. Bonds8

About 4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide

4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide (PubChem CID 66563183) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is 4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide.

Molecular Properties

Compound Name4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide
PubChem CID66563183
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(OC)c4)cc32)cc1C
InChIInChI=1S/C26H25F3N4O3/c1-16-11-17(7-8-21(16)25(34)30-2)33-15-32-24-22(31-10-9-26(27,28)29)13-20(14-23(24)33)36-19-6-4-5-18(12-19)35-3/h4-8,11-15,31H,9-10H2,1-3H3,(H,30,34)
InChIKeyXLNLYUWHDCRSNA-UHFFFAOYSA-N
XLogP5.86
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide?
The IUPAC name of 4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide (CID 66563183) is 4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide.
What is the SMILES notation for 4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide?
The canonical SMILES for 4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide is CNC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(OC)c4)cc32)cc1C.
What is the InChIKey of 4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide?
The InChIKey is XLNLYUWHDCRSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c1-16-11-17(7-8-21(16)25(34)30-2)33-15-32-24-22(31-10-9-26(27,28)29)13-20(14-23(24)33)36-19-6-4-5-18(12-19)35-3/h4-8,11-15,31H,9-10H2,1-3H3,(H,30,34).
What are the key properties of 4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide?
4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide has a molecular weight of 498.51 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide is sourced from PubChem (CID 66563183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).