1-[(2S)-2,6-dimethyloxan-4-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phthalazine

C23H23F3N2O — CID 174315556

IUPAC1-[(2S)-2,6-dimethyloxan-4-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phthalazine
SMILESCc1cc(C(F)(F)F)ccc1-c1nnc(C2CC(C)O[C@@H](C)C2)c2ccccc12
InChIInChI=1S/C23H23F3N2O/c1-13-10-17(23(24,25)26)8-9-18(13)22-20-7-5-4-6-19(20)21(27-28-22)16-11-14(2)29-15(3)12-16/h4-10,14-16H,11-12H2,1-3H3/t14-,15?,16?/m0/s1
InChIKeyWPRJSZZBPMCPSX-FHERZECASA-N
MW400.44 g/mol
LogP6.30
Rot. Bonds2

About 1-[(2S)-2,6-dimethyloxan-4-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phthalazine

1-[(2S)-2,6-dimethyloxan-4-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phthalazine (PubChem CID 174315556) has the molecular formula C23H23F3N2O and a molecular weight of 400.44 g/mol. Its IUPAC name is 1-[(2S)-2,6-dimethyloxan-4-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phthalazine.

Molecular Properties

Compound Name1-[(2S)-2,6-dimethyloxan-4-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phthalazine
PubChem CID174315556
Molecular FormulaC23H23F3N2O
Molecular Weight400.44 g/mol
Exact Mass400.18
IUPAC Name1-[(2S)-2,6-dimethyloxan-4-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phthalazine
SMILESCc1cc(C(F)(F)F)ccc1-c1nnc(C2CC(C)O[C@@H](C)C2)c2ccccc12
InChIInChI=1S/C23H23F3N2O/c1-13-10-17(23(24,25)26)8-9-18(13)22-20-7-5-4-6-19(20)21(27-28-22)16-11-14(2)29-15(3)12-16/h4-10,14-16H,11-12H2,1-3H3/t14-,15?,16?/m0/s1
InChIKeyWPRJSZZBPMCPSX-FHERZECASA-N
XLogP6.30
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.44
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2,6-dimethyloxan-4-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phthalazine?
The IUPAC name of 1-[(2S)-2,6-dimethyloxan-4-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phthalazine (CID 174315556) is 1-[(2S)-2,6-dimethyloxan-4-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phthalazine.
What is the SMILES notation for 1-[(2S)-2,6-dimethyloxan-4-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phthalazine?
The canonical SMILES for 1-[(2S)-2,6-dimethyloxan-4-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phthalazine is Cc1cc(C(F)(F)F)ccc1-c1nnc(C2CC(C)O[C@@H](C)C2)c2ccccc12.
What is the InChIKey of 1-[(2S)-2,6-dimethyloxan-4-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phthalazine?
The InChIKey is WPRJSZZBPMCPSX-FHERZECASA-N. The full InChI is InChI=1S/C23H23F3N2O/c1-13-10-17(23(24,25)26)8-9-18(13)22-20-7-5-4-6-19(20)21(27-28-22)16-11-14(2)29-15(3)12-16/h4-10,14-16H,11-12H2,1-3H3/t14-,15?,16?/m0/s1.
What are the key properties of 1-[(2S)-2,6-dimethyloxan-4-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phthalazine?
1-[(2S)-2,6-dimethyloxan-4-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phthalazine has a molecular weight of 400.44 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2,6-dimethyloxan-4-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phthalazine is sourced from PubChem (CID 174315556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).