1,6-dihydroxy-3,8,8-trimethyl-5-[(2-methyl-1-oxophthalazin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile

C24H23F3N4O3 — CID 87498536

IUPAC1,6-dihydroxy-3,8,8-trimethyl-5-[(2-methyl-1-oxophthalazin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile
SMILESCc1cc2c(c(O)c1C#N)C(C)(C)CC(O)(C(F)(F)F)C2Nc1cccc2c(=O)n(C)ncc12
InChIInChI=1S/C24H23F3N4O3/c1-12-8-14-18(19(32)15(12)9-28)22(2,3)11-23(34,24(25,26)27)20(14)30-17-7-5-6-13-16(17)10-29-31(4)21(13)33/h5-8,10,20,30,32,34H,11H2,1-4H3
InChIKeyIVVZEOZUDIXRLT-UHFFFAOYSA-N
MW472.47 g/mol
LogP3.95
Rot. Bonds2

About 1,6-dihydroxy-3,8,8-trimethyl-5-[(2-methyl-1-oxophthalazin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile

1,6-dihydroxy-3,8,8-trimethyl-5-[(2-methyl-1-oxophthalazin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile (PubChem CID 87498536) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is 1,6-dihydroxy-3,8,8-trimethyl-5-[(2-methyl-1-oxophthalazin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name1,6-dihydroxy-3,8,8-trimethyl-5-[(2-methyl-1-oxophthalazin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile
PubChem CID87498536
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Name1,6-dihydroxy-3,8,8-trimethyl-5-[(2-methyl-1-oxophthalazin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile
SMILESCc1cc2c(c(O)c1C#N)C(C)(C)CC(O)(C(F)(F)F)C2Nc1cccc2c(=O)n(C)ncc12
InChIInChI=1S/C24H23F3N4O3/c1-12-8-14-18(19(32)15(12)9-28)22(2,3)11-23(34,24(25,26)27)20(14)30-17-7-5-6-13-16(17)10-29-31(4)21(13)33/h5-8,10,20,30,32,34H,11H2,1-4H3
InChIKeyIVVZEOZUDIXRLT-UHFFFAOYSA-N
XLogP3.95
TPSA111.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,6-dihydroxy-3,8,8-trimethyl-5-[(2-methyl-1-oxophthalazin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile?
The IUPAC name of 1,6-dihydroxy-3,8,8-trimethyl-5-[(2-methyl-1-oxophthalazin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile (CID 87498536) is 1,6-dihydroxy-3,8,8-trimethyl-5-[(2-methyl-1-oxophthalazin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile.
What is the SMILES notation for 1,6-dihydroxy-3,8,8-trimethyl-5-[(2-methyl-1-oxophthalazin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile?
The canonical SMILES for 1,6-dihydroxy-3,8,8-trimethyl-5-[(2-methyl-1-oxophthalazin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile is Cc1cc2c(c(O)c1C#N)C(C)(C)CC(O)(C(F)(F)F)C2Nc1cccc2c(=O)n(C)ncc12.
What is the InChIKey of 1,6-dihydroxy-3,8,8-trimethyl-5-[(2-methyl-1-oxophthalazin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile?
The InChIKey is IVVZEOZUDIXRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-12-8-14-18(19(32)15(12)9-28)22(2,3)11-23(34,24(25,26)27)20(14)30-17-7-5-6-13-16(17)10-29-31(4)21(13)33/h5-8,10,20,30,32,34H,11H2,1-4H3.
What are the key properties of 1,6-dihydroxy-3,8,8-trimethyl-5-[(2-methyl-1-oxophthalazin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile?
1,6-dihydroxy-3,8,8-trimethyl-5-[(2-methyl-1-oxophthalazin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile has a molecular weight of 472.47 g/mol, XLogP of 3.95, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dihydroxy-3,8,8-trimethyl-5-[(2-methyl-1-oxophthalazin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile is sourced from PubChem (CID 87498536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).