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

C21H21F3N4O — CID 171852579

IUPAC2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccccc23)C1
InChIInChI=1S/C21H21F3N4O/c1-28-10-4-5-14(12-28)25-20-16-7-3-2-6-15(16)19(26-27-20)17-9-8-13(11-18(17)29)21(22,23)24/h2-3,6-9,11,14,29H,4-5,10,12H2,1H3,(H,25,27)/t14-/m0/s1
InChIKeyGYXKWVJXYABBJD-AWEZNQCLSA-N
MW402.42 g/mol
LogP4.53
Rot. Bonds3

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

2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 171852579) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is 2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID171852579
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccccc23)C1
InChIInChI=1S/C21H21F3N4O/c1-28-10-4-5-14(12-28)25-20-16-7-3-2-6-15(16)19(26-27-20)17-9-8-13(11-18(17)29)21(22,23)24/h2-3,6-9,11,14,29H,4-5,10,12H2,1H3,(H,25,27)/t14-/m0/s1
InChIKeyGYXKWVJXYABBJD-AWEZNQCLSA-N
XLogP4.53
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 170259637
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
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
5-chloro-2-[4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol
CID 170156820
2-fluoro-3-methyl-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 171852070
2-[4-[[(3S)-1-methylpiperidin-3-yl]methyl]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852374
2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 167292905
(1S)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cycloheptan-1-ol
CID 175538440
2-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 171852750
N-[(1R,2R)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclohexyl]acetamide
CID 177071243

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol (CID 171852579) is 2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol is CN1CCC[C@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccccc23)C1.
What is the InChIKey of 2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is GYXKWVJXYABBJD-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-28-10-4-5-14(12-28)25-20-16-7-3-2-6-15(16)19(26-27-20)17-9-8-13(11-18(17)29)21(22,23)24/h2-3,6-9,11,14,29H,4-5,10,12H2,1H3,(H,25,27)/t14-/m0/s1.
What are the key properties of 2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 402.42 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171852579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).