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

C21H24F3N3O2 — CID 166487590

IUPAC2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCC[C@H]2O)c2c1CCCC2
InChIInChI=1S/C21H24F3N3O2/c22-21(23,24)12-9-10-15(18(29)11-12)19-13-5-1-2-6-14(13)20(27-26-19)25-16-7-3-4-8-17(16)28/h9-11,16-17,28-29H,1-8H2,(H,25,27)/t16-,17-/m1/s1
InChIKeyOIJQLPPLEBNHNU-IAGOWNOFSA-N
MW407.44 g/mol
LogP4.46
Rot. Bonds3

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

2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 166487590) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID166487590
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCC[C@H]2O)c2c1CCCC2
InChIInChI=1S/C21H24F3N3O2/c22-21(23,24)12-9-10-15(18(29)11-12)19-13-5-1-2-6-14(13)20(27-26-19)25-16-7-3-4-8-17(16)28/h9-11,16-17,28-29H,1-8H2,(H,25,27)/t16-,17-/m1/s1
InChIKeyOIJQLPPLEBNHNU-IAGOWNOFSA-N
XLogP4.46
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]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
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]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 164544821
2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 164544823
2-[6-[(3-Hydroxy-3-methylcyclobutyl)amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 155284532
US11208399, Example 3
CID 155284534
US11208399, Example 2
CID 155284535

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol (CID 166487590) is 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCC[C@H]2O)c2c1CCCC2.
What is the InChIKey of 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is OIJQLPPLEBNHNU-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c22-21(23,24)12-9-10-15(18(29)11-12)19-13-5-1-2-6-14(13)20(27-26-19)25-16-7-3-4-8-17(16)28/h9-11,16-17,28-29H,1-8H2,(H,25,27)/t16-,17-/m1/s1.
What are the key properties of 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol?
2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 407.44 g/mol, XLogP of 4.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 166487590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).