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

C25H22F4N4O2 — CID 66562172

IUPAC4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)cc32)cc1C
InChIInChI=1S/C25H22F4N4O2/c1-15-10-17(6-7-20(15)24(34)30-2)33-14-32-23-21(31-9-8-25(27,28)29)12-19(13-22(23)33)35-18-5-3-4-16(26)11-18/h3-7,10-14,31H,8-9H2,1-2H3,(H,30,34)
InChIKeyNKPKJYDXPZAJIQ-UHFFFAOYSA-N
MW486.47 g/mol
LogP5.99
Rot. Bonds7

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

4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide (PubChem CID 66562172) has the molecular formula C25H22F4N4O2 and a molecular weight of 486.47 g/mol. Its IUPAC name is 4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide.

Molecular Properties

Compound Name4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide
PubChem CID66562172
Molecular FormulaC25H22F4N4O2
Molecular Weight486.47 g/mol
Exact Mass486.17
IUPAC Name4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)cc32)cc1C
InChIInChI=1S/C25H22F4N4O2/c1-15-10-17(6-7-20(15)24(34)30-2)33-14-32-23-21(31-9-8-25(27,28)29)12-19(13-22(23)33)35-18-5-3-4-16(26)11-18/h3-7,10-14,31H,8-9H2,1-2H3,(H,30,34)
InChIKeyNKPKJYDXPZAJIQ-UHFFFAOYSA-N
XLogP5.99
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.47
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide?
The IUPAC name of 4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide (CID 66562172) is 4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide.
What is the SMILES notation for 4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide?
The canonical SMILES for 4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide is CNC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)cc32)cc1C.
What is the InChIKey of 4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide?
The InChIKey is NKPKJYDXPZAJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4O2/c1-15-10-17(6-7-20(15)24(34)30-2)33-14-32-23-21(31-9-8-25(27,28)29)12-19(13-22(23)33)35-18-5-3-4-16(26)11-18/h3-7,10-14,31H,8-9H2,1-2H3,(H,30,34).
What are the key properties of 4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide?
4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide has a molecular weight of 486.47 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide is sourced from PubChem (CID 66562172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).