2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methylphthalazin-1-yl]-5-(trifluoromethyl)phenol

C22H22F3N3O2 — CID 171104180

IUPAC2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methylphthalazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCc1ccc2c(-c3ccc(C(F)(F)F)cc3O)nnc(N3C[C@@H](C)O[C@@H](C)C3)c2c1
InChIInChI=1S/C22H22F3N3O2/c1-12-4-6-16-18(8-12)21(28-10-13(2)30-14(3)11-28)27-26-20(16)17-7-5-15(9-19(17)29)22(23,24)25/h4-9,13-14,29H,10-11H2,1-3H3/t13-,14+
InChIKeyCPSHORUZJFWILF-OKILXGFUSA-N
MW417.43 g/mol
LogP4.94
Rot. Bonds2

About 2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methylphthalazin-1-yl]-5-(trifluoromethyl)phenol

2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methylphthalazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 171104180) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methylphthalazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methylphthalazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID171104180
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methylphthalazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCc1ccc2c(-c3ccc(C(F)(F)F)cc3O)nnc(N3C[C@@H](C)O[C@@H](C)C3)c2c1
InChIInChI=1S/C22H22F3N3O2/c1-12-4-6-16-18(8-12)21(28-10-13(2)30-14(3)11-28)27-26-20(16)17-7-5-15(9-19(17)29)22(23,24)25/h4-9,13-14,29H,10-11H2,1-3H3/t13-,14+
InChIKeyCPSHORUZJFWILF-OKILXGFUSA-N
XLogP4.94
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methylphthalazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methylphthalazin-1-yl]-5-(trifluoromethyl)phenol (CID 171104180) is 2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methylphthalazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methylphthalazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methylphthalazin-1-yl]-5-(trifluoromethyl)phenol is Cc1ccc2c(-c3ccc(C(F)(F)F)cc3O)nnc(N3C[C@@H](C)O[C@@H](C)C3)c2c1.
What is the InChIKey of 2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methylphthalazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is CPSHORUZJFWILF-OKILXGFUSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-12-4-6-16-18(8-12)21(28-10-13(2)30-14(3)11-28)27-26-20(16)17-7-5-15(9-19(17)29)22(23,24)25/h4-9,13-14,29H,10-11H2,1-3H3/t13-,14+.
What are the key properties of 2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methylphthalazin-1-yl]-5-(trifluoromethyl)phenol?
2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methylphthalazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 417.43 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methylphthalazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171104180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).