4-[[2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one

C22H22F3N3O3 — CID 87540204

IUPAC4-[[2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one
SMILESCn1nc(NC2c3cccc(O)c3C(C)(C)CC2(O)C(F)(F)F)c2ccccc2c1=O
InChIInChI=1S/C22H22F3N3O3/c1-20(2)11-21(31,22(23,24)25)17(14-9-6-10-15(29)16(14)20)26-18-12-7-4-5-8-13(12)19(30)28(3)27-18/h4-10,17,29,31H,11H2,1-3H3,(H,26,27)
InChIKeyJYRXGGBIZBCZNQ-UHFFFAOYSA-N
MW433.43 g/mol
LogP3.77
Rot. Bonds2

About 4-[[2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one

4-[[2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one (PubChem CID 87540204) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 4-[[2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-[[2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one
PubChem CID87540204
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name4-[[2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one
SMILESCn1nc(NC2c3cccc(O)c3C(C)(C)CC2(O)C(F)(F)F)c2ccccc2c1=O
InChIInChI=1S/C22H22F3N3O3/c1-20(2)11-21(31,22(23,24)25)17(14-9-6-10-15(29)16(14)20)26-18-12-7-4-5-8-13(12)19(30)28(3)27-18/h4-10,17,29,31H,11H2,1-3H3,(H,26,27)
InChIKeyJYRXGGBIZBCZNQ-UHFFFAOYSA-N
XLogP3.77
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one?
The IUPAC name of 4-[[2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one (CID 87540204) is 4-[[2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one.
What is the SMILES notation for 4-[[2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one?
The canonical SMILES for 4-[[2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one is Cn1nc(NC2c3cccc(O)c3C(C)(C)CC2(O)C(F)(F)F)c2ccccc2c1=O.
What is the InChIKey of 4-[[2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one?
The InChIKey is JYRXGGBIZBCZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-20(2)11-21(31,22(23,24)25)17(14-9-6-10-15(29)16(14)20)26-18-12-7-4-5-8-13(12)19(30)28(3)27-18/h4-10,17,29,31H,11H2,1-3H3,(H,26,27).
What are the key properties of 4-[[2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one?
4-[[2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one has a molecular weight of 433.43 g/mol, XLogP of 3.77, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one is sourced from PubChem (CID 87540204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).