2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one

C26H22F3N3O3 — CID 143463053

IUPAC2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one
SMILESCc1ccc(N2CCOCC2)cc1-n1nc(-c2cccc(OC(F)(F)F)c2)c2ccccc2c1=O
InChIInChI=1S/C26H22F3N3O3/c1-17-9-10-19(31-11-13-34-14-12-31)16-23(17)32-25(33)22-8-3-2-7-21(22)24(30-32)18-5-4-6-20(15-18)35-26(27,28)29/h2-10,15-16H,11-14H2,1H3
InChIKeyFYBBZCOMOZTYCM-UHFFFAOYSA-N
MW481.47 g/mol
LogP5.10
Rot. Bonds4

About 2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one

2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one (PubChem CID 143463053) has the molecular formula C26H22F3N3O3 and a molecular weight of 481.47 g/mol. Its IUPAC name is 2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one
PubChem CID143463053
Molecular FormulaC26H22F3N3O3
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Name2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one
SMILESCc1ccc(N2CCOCC2)cc1-n1nc(-c2cccc(OC(F)(F)F)c2)c2ccccc2c1=O
InChIInChI=1S/C26H22F3N3O3/c1-17-9-10-19(31-11-13-34-14-12-31)16-23(17)32-25(33)22-8-3-2-7-21(22)24(30-32)18-5-4-6-20(15-18)35-26(27,28)29/h2-10,15-16H,11-14H2,1H3
InChIKeyFYBBZCOMOZTYCM-UHFFFAOYSA-N
XLogP5.10
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one?
The IUPAC name of 2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one (CID 143463053) is 2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one.
What is the SMILES notation for 2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one?
The canonical SMILES for 2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one is Cc1ccc(N2CCOCC2)cc1-n1nc(-c2cccc(OC(F)(F)F)c2)c2ccccc2c1=O.
What is the InChIKey of 2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one?
The InChIKey is FYBBZCOMOZTYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3/c1-17-9-10-19(31-11-13-34-14-12-31)16-23(17)32-25(33)22-8-3-2-7-21(22)24(30-32)18-5-4-6-20(15-18)35-26(27,28)29/h2-10,15-16H,11-14H2,1H3.
What are the key properties of 2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one?
2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one has a molecular weight of 481.47 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one is sourced from PubChem (CID 143463053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).