2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide

C28H32F3N5O4 — CID 11854439

IUPAC2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
SMILESCOc1ccc(Nc2cc(-n3nc(C(F)(F)F)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)cc1OCCN(C)C
InChIInChI=1S/C28H32F3N5O4/c1-27(2)14-20-24(21(37)15-27)25(28(29,30)31)34-36(20)17-7-8-18(26(32)38)19(13-17)33-16-6-9-22(39-5)23(12-16)40-11-10-35(3)4/h6-9,12-13,33H,10-11,14-15H2,1-5H3,(H2,32,38)
InChIKeyKRHFGZYBZBUORB-UHFFFAOYSA-N
MW559.59 g/mol
LogP4.84
Rot. Bonds9

About 2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide

2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide (PubChem CID 11854439) has the molecular formula C28H32F3N5O4 and a molecular weight of 559.59 g/mol. Its IUPAC name is 2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide.

Molecular Properties

Compound Name2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
PubChem CID11854439
Molecular FormulaC28H32F3N5O4
Molecular Weight559.59 g/mol
Exact Mass559.24
IUPAC Name2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
SMILESCOc1ccc(Nc2cc(-n3nc(C(F)(F)F)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)cc1OCCN(C)C
InChIInChI=1S/C28H32F3N5O4/c1-27(2)14-20-24(21(37)15-27)25(28(29,30)31)34-36(20)17-7-8-18(26(32)38)19(13-17)33-16-6-9-22(39-5)23(12-16)40-11-10-35(3)4/h6-9,12-13,33H,10-11,14-15H2,1-5H3,(H2,32,38)
InChIKeyKRHFGZYBZBUORB-UHFFFAOYSA-N
XLogP4.84
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.59
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
The IUPAC name of 2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide (CID 11854439) is 2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide.
What is the SMILES notation for 2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
The canonical SMILES for 2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide is COc1ccc(Nc2cc(-n3nc(C(F)(F)F)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)cc1OCCN(C)C.
What is the InChIKey of 2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
The InChIKey is KRHFGZYBZBUORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O4/c1-27(2)14-20-24(21(37)15-27)25(28(29,30)31)34-36(20)17-7-8-18(26(32)38)19(13-17)33-16-6-9-22(39-5)23(12-16)40-11-10-35(3)4/h6-9,12-13,33H,10-11,14-15H2,1-5H3,(H2,32,38).
What are the key properties of 2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide has a molecular weight of 559.59 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide is sourced from PubChem (CID 11854439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).