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

C25H21F5N4O2 — CID 66563182

IUPAC4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4F)cc32)cc1C
InChIInChI=1S/C25H21F5N4O2/c1-14-10-15(6-7-17(14)24(35)31-2)34-13-33-23-19(32-9-8-25(28,29)30)11-16(12-20(23)34)36-21-5-3-4-18(26)22(21)27/h3-7,10-13,32H,8-9H2,1-2H3,(H,31,35)
InChIKeyLPXOXGUTKLCSFF-UHFFFAOYSA-N
MW504.46 g/mol
LogP6.13
Rot. Bonds7

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

4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide (PubChem CID 66563182) has the molecular formula C25H21F5N4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide.

Molecular Properties

Compound Name4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide
PubChem CID66563182
Molecular FormulaC25H21F5N4O2
Molecular Weight504.46 g/mol
Exact Mass504.16
IUPAC Name4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4F)cc32)cc1C
InChIInChI=1S/C25H21F5N4O2/c1-14-10-15(6-7-17(14)24(35)31-2)34-13-33-23-19(32-9-8-25(28,29)30)11-16(12-20(23)34)36-21-5-3-4-18(26)22(21)27/h3-7,10-13,32H,8-9H2,1-2H3,(H,31,35)
InChIKeyLPXOXGUTKLCSFF-UHFFFAOYSA-N
XLogP6.13
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.46
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide?
The IUPAC name of 4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide (CID 66563182) is 4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide.
What is the SMILES notation for 4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide?
The canonical SMILES for 4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide is CNC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4F)cc32)cc1C.
What is the InChIKey of 4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide?
The InChIKey is LPXOXGUTKLCSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N4O2/c1-14-10-15(6-7-17(14)24(35)31-2)34-13-33-23-19(32-9-8-25(28,29)30)11-16(12-20(23)34)36-21-5-3-4-18(26)22(21)27/h3-7,10-13,32H,8-9H2,1-2H3,(H,31,35).
What are the key properties of 4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide?
4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide has a molecular weight of 504.46 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide is sourced from PubChem (CID 66563182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).