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

C29H34F3N5O4 — CID 66953072

IUPAC2-[3-[3-(dimethylamino)propoxy]-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)cc1OCCCN(C)C
InChIInChI=1S/C29H34F3N5O4/c1-28(2)15-21-25(22(38)16-28)26(29(30,31)32)35-37(21)18-8-9-19(27(33)39)20(14-18)34-17-7-10-23(40-5)24(13-17)41-12-6-11-36(3)4/h7-10,13-14,34H,6,11-12,15-16H2,1-5H3,(H2,33,39)
InChIKeyNILSKOADDSBBOE-UHFFFAOYSA-N
MW573.62 g/mol
LogP5.23
Rot. Bonds10

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

2-[3-[3-(dimethylamino)propoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide (PubChem CID 66953072) has the molecular formula C29H34F3N5O4 and a molecular weight of 573.62 g/mol. Its IUPAC name is 2-[3-[3-(dimethylamino)propoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide.

Molecular Properties

Compound Name2-[3-[3-(dimethylamino)propoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
PubChem CID66953072
Molecular FormulaC29H34F3N5O4
Molecular Weight573.62 g/mol
Exact Mass573.26
IUPAC Name2-[3-[3-(dimethylamino)propoxy]-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)cc1OCCCN(C)C
InChIInChI=1S/C29H34F3N5O4/c1-28(2)15-21-25(22(38)16-28)26(29(30,31)32)35-37(21)18-8-9-19(27(33)39)20(14-18)34-17-7-10-23(40-5)24(13-17)41-12-6-11-36(3)4/h7-10,13-14,34H,6,11-12,15-16H2,1-5H3,(H2,33,39)
InChIKeyNILSKOADDSBBOE-UHFFFAOYSA-N
XLogP5.23
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.62
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(dimethylamino)propoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
The IUPAC name of 2-[3-[3-(dimethylamino)propoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide (CID 66953072) is 2-[3-[3-(dimethylamino)propoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide.
What is the SMILES notation for 2-[3-[3-(dimethylamino)propoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
The canonical SMILES for 2-[3-[3-(dimethylamino)propoxy]-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)cc1OCCCN(C)C.
What is the InChIKey of 2-[3-[3-(dimethylamino)propoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
The InChIKey is NILSKOADDSBBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O4/c1-28(2)15-21-25(22(38)16-28)26(29(30,31)32)35-37(21)18-8-9-19(27(33)39)20(14-18)34-17-7-10-23(40-5)24(13-17)41-12-6-11-36(3)4/h7-10,13-14,34H,6,11-12,15-16H2,1-5H3,(H2,33,39).
What are the key properties of 2-[3-[3-(dimethylamino)propoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
2-[3-[3-(dimethylamino)propoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide has a molecular weight of 573.62 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(dimethylamino)propoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide is sourced from PubChem (CID 66953072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).