2-[3-(trifluoromethoxy)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

C24H23F3N4O3 — CID 66952551

IUPAC2-[3-(trifluoromethoxy)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(Nc3cccc(OC(F)(F)F)c3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H23F3N4O3/c1-13-21-19(11-23(2,3)12-20(21)32)31(30-13)15-7-8-17(22(28)33)18(10-15)29-14-5-4-6-16(9-14)34-24(25,26)27/h4-10,29H,11-12H2,1-3H3,(H2,28,33)
InChIKeyHAAJCHHQAVTVMA-UHFFFAOYSA-N
MW472.47 g/mol
LogP5.08
Rot. Bonds5

About 2-[3-(trifluoromethoxy)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

2-[3-(trifluoromethoxy)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 66952551) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is 2-[3-(trifluoromethoxy)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound Name2-[3-(trifluoromethoxy)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID66952551
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Name2-[3-(trifluoromethoxy)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(Nc3cccc(OC(F)(F)F)c3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H23F3N4O3/c1-13-21-19(11-23(2,3)12-20(21)32)31(30-13)15-7-8-17(22(28)33)18(10-15)29-14-5-4-6-16(9-14)34-24(25,26)27/h4-10,29H,11-12H2,1-3H3,(H2,28,33)
InChIKeyHAAJCHHQAVTVMA-UHFFFAOYSA-N
XLogP5.08
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.47
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethoxy)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of 2-[3-(trifluoromethoxy)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 66952551) is 2-[3-(trifluoromethoxy)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for 2-[3-(trifluoromethoxy)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for 2-[3-(trifluoromethoxy)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is Cc1nn(-c2ccc(C(N)=O)c(Nc3cccc(OC(F)(F)F)c3)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-[3-(trifluoromethoxy)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is HAAJCHHQAVTVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-13-21-19(11-23(2,3)12-20(21)32)31(30-13)15-7-8-17(22(28)33)18(10-15)29-14-5-4-6-16(9-14)34-24(25,26)27/h4-10,29H,11-12H2,1-3H3,(H2,28,33).
What are the key properties of 2-[3-(trifluoromethoxy)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
2-[3-(trifluoromethoxy)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 472.47 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethoxy)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 66952551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).