2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol

C21H25F3N4O — CID 164544821

IUPAC2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3c2CCCC3)C1
InChIInChI=1S/C21H25F3N4O/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/h8-9,11,14,29H,2-7,10,12H2,1H3,(H,25,27)/t14-/m1/s1
InChIKeyYVCOPUPWDKEPBL-CQSZACIVSA-N
MW406.45 g/mol
LogP4.25
Rot. Bonds3

About 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol

2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 164544821) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID164544821
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC Name2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3c2CCCC3)C1
InChIInChI=1S/C21H25F3N4O/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/h8-9,11,14,29H,2-7,10,12H2,1H3,(H,25,27)/t14-/m1/s1
InChIKeyYVCOPUPWDKEPBL-CQSZACIVSA-N
XLogP4.25
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol with MolForge

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Related Compounds

(R)-2-(6-((1-Ethylpiperidin-3-yl)amino)pyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol
CID 155284649
US11208399, Example 4
CID 155284580
US11208399, Example 53
CID 155284733
2-{6-[2-(8-Aza-bicyclo[3.2.1]oct-8-yl)-ethylamino]-4-methyl-pyridazin-3-yl}-phenol
CID 135525247
5-Fluoro-2-{6-[methyl-(2,2,6,6-tetramethyl-piperidin-4-yl)-amino]-pyridazin-3-yl}-phenol
CID 136253018
3-Hydroxy-4-(6-(methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)pyridazin-3-yl)benzonitrile
CID 136253042
3-[6-[Methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]naphthalen-2-ol
CID 136253058
US11208399, Example 48
CID 155284639
US11208399, Example 12
CID 155284666
US11208399, Example 6
CID 155284686
(2S)-3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]propane-1,2-diol
CID 166456099
2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 164544823

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol (CID 164544821) is 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol is CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3c2CCCC3)C1.
What is the InChIKey of 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is YVCOPUPWDKEPBL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25F3N4O/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/h8-9,11,14,29H,2-7,10,12H2,1H3,(H,25,27)/t14-/m1/s1.
What are the key properties of 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol?
2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 406.45 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 164544821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).