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

C25H24F3N3O3 — CID 66952974

IUPAC2-[4-(trifluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
SMILESCc1cc2c(n1-c1ccc(C(N)=O)c(Nc3ccc(OC(F)(F)F)cc3)c1)CC(C)(C)CC2=O
InChIInChI=1S/C25H24F3N3O3/c1-14-10-19-21(12-24(2,3)13-22(19)32)31(14)16-6-9-18(23(29)33)20(11-16)30-15-4-7-17(8-5-15)34-25(26,27)28/h4-11,30H,12-13H2,1-3H3,(H2,29,33)
InChIKeyINLJXCLPGWTXNU-UHFFFAOYSA-N
MW471.48 g/mol
LogP5.68
Rot. Bonds5

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

2-[4-(trifluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide (PubChem CID 66952974) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
PubChem CID66952974
Molecular FormulaC25H24F3N3O3
Molecular Weight471.48 g/mol
Exact Mass471.18
IUPAC Name2-[4-(trifluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
SMILESCc1cc2c(n1-c1ccc(C(N)=O)c(Nc3ccc(OC(F)(F)F)cc3)c1)CC(C)(C)CC2=O
InChIInChI=1S/C25H24F3N3O3/c1-14-10-19-21(12-24(2,3)13-22(19)32)31(14)16-6-9-18(23(29)33)20(11-16)30-15-4-7-17(8-5-15)34-25(26,27)28/h4-11,30H,12-13H2,1-3H3,(H2,29,33)
InChIKeyINLJXCLPGWTXNU-UHFFFAOYSA-N
XLogP5.68
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
The IUPAC name of 2-[4-(trifluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide (CID 66952974) is 2-[4-(trifluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide.
What is the SMILES notation for 2-[4-(trifluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
The canonical SMILES for 2-[4-(trifluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide is Cc1cc2c(n1-c1ccc(C(N)=O)c(Nc3ccc(OC(F)(F)F)cc3)c1)CC(C)(C)CC2=O.
What is the InChIKey of 2-[4-(trifluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
The InChIKey is INLJXCLPGWTXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c1-14-10-19-21(12-24(2,3)13-22(19)32)31(14)16-6-9-18(23(29)33)20(11-16)30-15-4-7-17(8-5-15)34-25(26,27)28/h4-11,30H,12-13H2,1-3H3,(H2,29,33).
What are the key properties of 2-[4-(trifluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
2-[4-(trifluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide has a molecular weight of 471.48 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide is sourced from PubChem (CID 66952974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).