4-[[2-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide

C25H25F3N6O3 — CID 11489166

IUPAC4-[[2-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(C(F)(F)F)c(OCCN(C)C)c4)[nH]c3c2)ccn1
InChIInChI=1S/C25H25F3N6O3/c1-29-23(35)21-14-17(8-9-30-21)37-16-5-7-19-20(13-16)33-24(32-19)31-15-4-6-18(25(26,27)28)22(12-15)36-11-10-34(2)3/h4-9,12-14H,10-11H2,1-3H3,(H,29,35)(H2,31,32,33)
InChIKeyZKSUUBLMUIKQJD-UHFFFAOYSA-N
MW514.51 g/mol
LogP4.81
Rot. Bonds9

About 4-[[2-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide

4-[[2-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 11489166) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is 4-[[2-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
PubChem CID11489166
Molecular FormulaC25H25F3N6O3
Molecular Weight514.51 g/mol
Exact Mass514.19
IUPAC Name4-[[2-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(C(F)(F)F)c(OCCN(C)C)c4)[nH]c3c2)ccn1
InChIInChI=1S/C25H25F3N6O3/c1-29-23(35)21-14-17(8-9-30-21)37-16-5-7-19-20(13-16)33-24(32-19)31-15-4-6-18(25(26,27)28)22(12-15)36-11-10-34(2)3/h4-9,12-14H,10-11H2,1-3H3,(H,29,35)(H2,31,32,33)
InChIKeyZKSUUBLMUIKQJD-UHFFFAOYSA-N
XLogP4.81
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[2-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide (CID 11489166) is 4-[[2-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[2-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(C(F)(F)F)c(OCCN(C)C)c4)[nH]c3c2)ccn1.
What is the InChIKey of 4-[[2-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is ZKSUUBLMUIKQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c1-29-23(35)21-14-17(8-9-30-21)37-16-5-7-19-20(13-16)33-24(32-19)31-15-4-6-18(25(26,27)28)22(12-15)36-11-10-34(2)3/h4-9,12-14H,10-11H2,1-3H3,(H,29,35)(H2,31,32,33).
What are the key properties of 4-[[2-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
4-[[2-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 514.51 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 11489166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).