4-(3,4-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

C24H25F3N2O3 — CID 18690910

IUPAC4-(3,4-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(Cc3ccccc3C(F)(F)F)C(=O)C3CCCCC23)cc1OC
InChIInChI=1S/C24H25F3N2O3/c1-31-20-12-11-15(13-21(20)32-2)22-17-8-4-5-9-18(17)23(30)29(28-22)14-16-7-3-6-10-19(16)24(25,26)27/h3,6-7,10-13,17-18H,4-5,8-9,14H2,1-2H3
InChIKeyPXHCBEYANPSYQZ-UHFFFAOYSA-N
MW446.47 g/mol
LogP5.28
Rot. Bonds5

About 4-(3,4-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

4-(3,4-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (PubChem CID 18690910) has the molecular formula C24H25F3N2O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
PubChem CID18690910
Molecular FormulaC24H25F3N2O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name4-(3,4-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(Cc3ccccc3C(F)(F)F)C(=O)C3CCCCC23)cc1OC
InChIInChI=1S/C24H25F3N2O3/c1-31-20-12-11-15(13-21(20)32-2)22-17-8-4-5-9-18(17)23(30)29(28-22)14-16-7-3-6-10-19(16)24(25,26)27/h3,6-7,10-13,17-18H,4-5,8-9,14H2,1-2H3
InChIKeyPXHCBEYANPSYQZ-UHFFFAOYSA-N
XLogP5.28
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (CID 18690910) is 4-(3,4-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is COc1ccc(C2=NN(Cc3ccccc3C(F)(F)F)C(=O)C3CCCCC23)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The InChIKey is PXHCBEYANPSYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O3/c1-31-20-12-11-15(13-21(20)32-2)22-17-8-4-5-9-18(17)23(30)29(28-22)14-16-7-3-6-10-19(16)24(25,26)27/h3,6-7,10-13,17-18H,4-5,8-9,14H2,1-2H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
4-(3,4-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one has a molecular weight of 446.47 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is sourced from PubChem (CID 18690910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).