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

C28H29FN4O4 — CID 66562180

IUPAC4-[6-(3-fluoro-4-hydroxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1ccc(-n2cnc3c(NCC4CCOCC4)cc(Oc4ccc(O)c(F)c4)cc32)cc1C
InChIInChI=1S/C28H29FN4O4/c1-17-11-19(3-5-22(17)28(35)30-2)33-16-32-27-24(31-15-18-7-9-36-10-8-18)13-21(14-25(27)33)37-20-4-6-26(34)23(29)12-20/h3-6,11-14,16,18,31,34H,7-10,15H2,1-2H3,(H,30,35)
InChIKeyMWEYTVGNXZQFNG-UHFFFAOYSA-N
MW504.56 g/mol
LogP5.17
Rot. Bonds7

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

4-[6-(3-fluoro-4-hydroxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide (PubChem CID 66562180) has the molecular formula C28H29FN4O4 and a molecular weight of 504.56 g/mol. Its IUPAC name is 4-[6-(3-fluoro-4-hydroxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide.

Molecular Properties

Compound Name4-[6-(3-fluoro-4-hydroxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide
PubChem CID66562180
Molecular FormulaC28H29FN4O4
Molecular Weight504.56 g/mol
Exact Mass504.22
IUPAC Name4-[6-(3-fluoro-4-hydroxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1ccc(-n2cnc3c(NCC4CCOCC4)cc(Oc4ccc(O)c(F)c4)cc32)cc1C
InChIInChI=1S/C28H29FN4O4/c1-17-11-19(3-5-22(17)28(35)30-2)33-16-32-27-24(31-15-18-7-9-36-10-8-18)13-21(14-25(27)33)37-20-4-6-26(34)23(29)12-20/h3-6,11-14,16,18,31,34H,7-10,15H2,1-2H3,(H,30,35)
InChIKeyMWEYTVGNXZQFNG-UHFFFAOYSA-N
XLogP5.17
TPSA97.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-fluoro-4-hydroxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide?
The IUPAC name of 4-[6-(3-fluoro-4-hydroxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide (CID 66562180) is 4-[6-(3-fluoro-4-hydroxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide.
What is the SMILES notation for 4-[6-(3-fluoro-4-hydroxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide?
The canonical SMILES for 4-[6-(3-fluoro-4-hydroxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide is CNC(=O)c1ccc(-n2cnc3c(NCC4CCOCC4)cc(Oc4ccc(O)c(F)c4)cc32)cc1C.
What is the InChIKey of 4-[6-(3-fluoro-4-hydroxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide?
The InChIKey is MWEYTVGNXZQFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O4/c1-17-11-19(3-5-22(17)28(35)30-2)33-16-32-27-24(31-15-18-7-9-36-10-8-18)13-21(14-25(27)33)37-20-4-6-26(34)23(29)12-20/h3-6,11-14,16,18,31,34H,7-10,15H2,1-2H3,(H,30,35).
What are the key properties of 4-[6-(3-fluoro-4-hydroxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide?
4-[6-(3-fluoro-4-hydroxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide has a molecular weight of 504.56 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-fluoro-4-hydroxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide is sourced from PubChem (CID 66562180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).