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

C25H23F3N4O3 — CID 66562984

IUPAC4-[6-(2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4ccccc4O)cc32)cc1C
InChIInChI=1S/C25H23F3N4O3/c1-15-11-16(7-8-18(15)24(34)29-2)32-14-31-23-19(30-10-9-25(26,27)28)12-17(13-20(23)32)35-22-6-4-3-5-21(22)33/h3-8,11-14,30,33H,9-10H2,1-2H3,(H,29,34)
InChIKeyRYTOPGFZWRYIME-UHFFFAOYSA-N
MW484.48 g/mol
LogP5.56
Rot. Bonds7

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

4-[6-(2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide (PubChem CID 66562984) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is 4-[6-(2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide.

Molecular Properties

Compound Name4-[6-(2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide
PubChem CID66562984
Molecular FormulaC25H23F3N4O3
Molecular Weight484.48 g/mol
Exact Mass484.17
IUPAC Name4-[6-(2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4ccccc4O)cc32)cc1C
InChIInChI=1S/C25H23F3N4O3/c1-15-11-16(7-8-18(15)24(34)29-2)32-14-31-23-19(30-10-9-25(26,27)28)12-17(13-20(23)32)35-22-6-4-3-5-21(22)33/h3-8,11-14,30,33H,9-10H2,1-2H3,(H,29,34)
InChIKeyRYTOPGFZWRYIME-UHFFFAOYSA-N
XLogP5.56
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.48
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide?
The IUPAC name of 4-[6-(2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide (CID 66562984) is 4-[6-(2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide.
What is the SMILES notation for 4-[6-(2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide?
The canonical SMILES for 4-[6-(2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide is CNC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4ccccc4O)cc32)cc1C.
What is the InChIKey of 4-[6-(2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide?
The InChIKey is RYTOPGFZWRYIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3/c1-15-11-16(7-8-18(15)24(34)29-2)32-14-31-23-19(30-10-9-25(26,27)28)12-17(13-20(23)32)35-22-6-4-3-5-21(22)33/h3-8,11-14,30,33H,9-10H2,1-2H3,(H,29,34).
What are the key properties of 4-[6-(2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide?
4-[6-(2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide has a molecular weight of 484.48 g/mol, XLogP of 5.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide is sourced from PubChem (CID 66562984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).