2-[4-[(3R)-piperidin-3-yl]oxyphthalazin-1-yl]-5-(trifluoromethyl)phenol

C20H18F3N3O2 — CID 170553941

IUPAC2-[4-[(3R)-piperidin-3-yl]oxyphthalazin-1-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(O[C@@H]2CCCNC2)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/t13-/m1/s1
InChIKeyKKKOSSHMIFKOLU-CYBMUJFWSA-N
MW389.38 g/mol
LogP4.15
Rot. Bonds3

About 2-[4-[(3R)-piperidin-3-yl]oxyphthalazin-1-yl]-5-(trifluoromethyl)phenol

2-[4-[(3R)-piperidin-3-yl]oxyphthalazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 170553941) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 2-[4-[(3R)-piperidin-3-yl]oxyphthalazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[(3R)-piperidin-3-yl]oxyphthalazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID170553941
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name2-[4-[(3R)-piperidin-3-yl]oxyphthalazin-1-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(O[C@@H]2CCCNC2)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/t13-/m1/s1
InChIKeyKKKOSSHMIFKOLU-CYBMUJFWSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-piperidin-3-yl]oxyphthalazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[(3R)-piperidin-3-yl]oxyphthalazin-1-yl]-5-(trifluoromethyl)phenol (CID 170553941) is 2-[4-[(3R)-piperidin-3-yl]oxyphthalazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[(3R)-piperidin-3-yl]oxyphthalazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[(3R)-piperidin-3-yl]oxyphthalazin-1-yl]-5-(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)ccc1-c1nnc(O[C@@H]2CCCNC2)c2ccccc12.
What is the InChIKey of 2-[4-[(3R)-piperidin-3-yl]oxyphthalazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is KKKOSSHMIFKOLU-CYBMUJFWSA-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/t13-/m1/s1.
What are the key properties of 2-[4-[(3R)-piperidin-3-yl]oxyphthalazin-1-yl]-5-(trifluoromethyl)phenol?
2-[4-[(3R)-piperidin-3-yl]oxyphthalazin-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-[(3R)-piperidin-3-yl]oxyphthalazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 170553941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).