2-[4-[(2,2-dimethyloxan-4-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol

C22H22F3N3O2 — CID 176885149

IUPAC2-[4-[(2,2-dimethyloxan-4-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCC1(C)CC(Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccccc23)CCO1
InChIInChI=1S/C22H22F3N3O2/c1-21(2)12-14(9-10-30-21)26-20-16-6-4-3-5-15(16)19(27-28-20)17-8-7-13(11-18(17)29)22(23,24)25/h3-8,11,14,29H,9-10,12H2,1-2H3,(H,26,28)
InChIKeyKPARIYNAPGPNJL-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.39
Rot. Bonds3

About 2-[4-[(2,2-dimethyloxan-4-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol

2-[4-[(2,2-dimethyloxan-4-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 176885149) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-[4-[(2,2-dimethyloxan-4-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[(2,2-dimethyloxan-4-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID176885149
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name2-[4-[(2,2-dimethyloxan-4-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCC1(C)CC(Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccccc23)CCO1
InChIInChI=1S/C22H22F3N3O2/c1-21(2)12-14(9-10-30-21)26-20-16-6-4-3-5-15(16)19(27-28-20)17-8-7-13(11-18(17)29)22(23,24)25/h3-8,11,14,29H,9-10,12H2,1-2H3,(H,26,28)
InChIKeyKPARIYNAPGPNJL-UHFFFAOYSA-N
XLogP5.39
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 167292905
N-[(1R,2R)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclohexyl]acetamide
CID 177071243
(1S)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cycloheptan-1-ol
CID 175538440
[(3R,5R)-5-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]piperidin-3-yl] formate
CID 171852356
2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 167137563
2-[4-[[(3R)-oxan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852478
2-[4-[[1-(hydroxymethyl)cyclopropyl]methylamino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 177071112
2-[4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol
CID 170027705
5-(2,2-difluoroethenyl)-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol
CID 170022472
2-[4-[(3-hydroxycyclobutyl)amino]phthalazin-1-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 170259050
2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 170259637

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,2-dimethyloxan-4-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[(2,2-dimethyloxan-4-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol (CID 176885149) is 2-[4-[(2,2-dimethyloxan-4-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[(2,2-dimethyloxan-4-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[(2,2-dimethyloxan-4-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol is CC1(C)CC(Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccccc23)CCO1.
What is the InChIKey of 2-[4-[(2,2-dimethyloxan-4-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is KPARIYNAPGPNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-21(2)12-14(9-10-30-21)26-20-16-6-4-3-5-15(16)19(27-28-20)17-8-7-13(11-18(17)29)22(23,24)25/h3-8,11,14,29H,9-10,12H2,1-2H3,(H,26,28).
What are the key properties of 2-[4-[(2,2-dimethyloxan-4-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
2-[4-[(2,2-dimethyloxan-4-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 417.43 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,2-dimethyloxan-4-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 176885149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).