2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol

C21H20F4N4O — CID 170259637

IUPAC2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCCC(Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3cccc(F)c23)C1
InChIInChI=1S/C21H20F4N4O/c1-29-9-3-4-13(11-29)26-20-18-15(5-2-6-16(18)22)19(27-28-20)14-8-7-12(10-17(14)30)21(23,24)25/h2,5-8,10,13,30H,3-4,9,11H2,1H3,(H,26,28)
InChIKeyJUFYMXNMHVESFK-UHFFFAOYSA-N
MW420.41 g/mol
LogP4.67
Rot. Bonds3

About 2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol

2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 170259637) has the molecular formula C21H20F4N4O and a molecular weight of 420.41 g/mol. Its IUPAC name is 2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID170259637
Molecular FormulaC21H20F4N4O
Molecular Weight420.41 g/mol
Exact Mass420.16
IUPAC Name2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCCC(Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3cccc(F)c23)C1
InChIInChI=1S/C21H20F4N4O/c1-29-9-3-4-13(11-29)26-20-18-15(5-2-6-16(18)22)19(27-28-20)14-8-7-12(10-17(14)30)21(23,24)25/h2,5-8,10,13,30H,3-4,9,11H2,1H3,(H,26,28)
InChIKeyJUFYMXNMHVESFK-UHFFFAOYSA-N
XLogP4.67
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 54.67
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-[7-[(1-methylpiperidin-3-yl)amino]thieno[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166460017
2-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 170260018
2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166518693
2-[4-[(1-methylpiperidin-3-yl)amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
CID 170157149
5-chloro-2-[4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol
CID 170156820
2-[4-[[(3S)-1-methylpiperidin-3-yl]methyl]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852374
3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-6-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-5-one;2,2,2-trifluoroacetic acid
CID 174227768
formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[1,5-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
CID 175599350
2-fluoro-3-methyl-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 171852070
2-[4-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
CID 170260047
2-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 171852750

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol (CID 170259637) is 2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol is CN1CCCC(Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3cccc(F)c23)C1.
What is the InChIKey of 2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is JUFYMXNMHVESFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O/c1-29-9-3-4-13(11-29)26-20-18-15(5-2-6-16(18)22)19(27-28-20)14-8-7-12(10-17(14)30)21(23,24)25/h2,5-8,10,13,30H,3-4,9,11H2,1H3,(H,26,28).
What are the key properties of 2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 420.41 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 170259637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).