2-(4-piperidin-3-yloxyphthalazin-1-yl)-5-(trifluoromethyl)phenol

C20H18F3N3O2 — CID 175504915

IUPAC2-(4-piperidin-3-yloxyphthalazin-1-yl)-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(OC2CCCNC2)c2ccccc12
InChIInChI=1S/C20H18F3N3O2/c21-20(22,23)12-7-8-16(17(27)10-12)18-14-5-1-2-6-15(14)19(26-25-18)28-13-4-3-9-24-11-13/h1-2,5-8,10,13,24,27H,3-4,9,11H2
InChIKeyKKKOSSHMIFKOLU-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.15
Rot. Bonds3

About 2-(4-piperidin-3-yloxyphthalazin-1-yl)-5-(trifluoromethyl)phenol

2-(4-piperidin-3-yloxyphthalazin-1-yl)-5-(trifluoromethyl)phenol (PubChem CID 175504915) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 2-(4-piperidin-3-yloxyphthalazin-1-yl)-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-(4-piperidin-3-yloxyphthalazin-1-yl)-5-(trifluoromethyl)phenol
PubChem CID175504915
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name2-(4-piperidin-3-yloxyphthalazin-1-yl)-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(OC2CCCNC2)c2ccccc12
InChIInChI=1S/C20H18F3N3O2/c21-20(22,23)12-7-8-16(17(27)10-12)18-14-5-1-2-6-15(14)19(26-25-18)28-13-4-3-9-24-11-13/h1-2,5-8,10,13,24,27H,3-4,9,11H2
InChIKeyKKKOSSHMIFKOLU-UHFFFAOYSA-N
XLogP4.15
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

US11208399, Example 42
CID 155284612
1-[2-(Morpholin-4-yl)ethoxy]-4-phenylphthalazine
CID 662348
1-(4-Methylphenyl)-4-[2-(morpholin-4-yl)ethoxy]phthalazine
CID 663149
4-(4-Phenylmethoxyphenyl)-6-piperidin-4-yloxy-3-(trifluoromethyl)pyridazine
CID 67371609
[7-Hydroxy-3-(6-piperidin-4-ylpyridazin-3-yl)naphthalen-2-yl] 2,2,2-trifluoroacetate
CID 137197146
[7-Hydroxy-6-(6-piperidin-4-ylpyridazin-3-yl)naphthalen-2-yl] 2,2,2-trifluoroacetate
CID 137197147
2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-prop-1-ynylphenol
CID 155047663
3-Methyl-2-[6-(1-methylpiperidin-3-yl)oxypyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284616
3-methyl-2-[6-[(3S)-1-methylpiperidin-3-yl]oxypyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284734
5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol
CID 156352497
2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol
CID 162372706
2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol
CID 162372832

Frequently Asked Questions

What is the IUPAC name of 2-(4-piperidin-3-yloxyphthalazin-1-yl)-5-(trifluoromethyl)phenol?
The IUPAC name of 2-(4-piperidin-3-yloxyphthalazin-1-yl)-5-(trifluoromethyl)phenol (CID 175504915) is 2-(4-piperidin-3-yloxyphthalazin-1-yl)-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-(4-piperidin-3-yloxyphthalazin-1-yl)-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-(4-piperidin-3-yloxyphthalazin-1-yl)-5-(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)ccc1-c1nnc(OC2CCCNC2)c2ccccc12.
What is the InChIKey of 2-(4-piperidin-3-yloxyphthalazin-1-yl)-5-(trifluoromethyl)phenol?
The InChIKey is KKKOSSHMIFKOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c21-20(22,23)12-7-8-16(17(27)10-12)18-14-5-1-2-6-15(14)19(26-25-18)28-13-4-3-9-24-11-13/h1-2,5-8,10,13,24,27H,3-4,9,11H2.
What are the key properties of 2-(4-piperidin-3-yloxyphthalazin-1-yl)-5-(trifluoromethyl)phenol?
2-(4-piperidin-3-yloxyphthalazin-1-yl)-5-(trifluoromethyl)phenol has a molecular weight of 389.38 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-piperidin-3-yloxyphthalazin-1-yl)-5-(trifluoromethyl)phenol is sourced from PubChem (CID 175504915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).