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

C21H25F3N4O — CID 171852420

IUPAC2-[8-methyl-4-[[(3R)-piperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCC1CCCc2c(N[C@@H]3CCCNC3)nnc(-c3ccc(C(F)(F)F)cc3O)c21
InChIInChI=1S/C21H25F3N4O/c1-12-4-2-6-16-18(12)19(15-8-7-13(10-17(15)29)21(22,23)24)27-28-20(16)26-14-5-3-9-25-11-14/h7-8,10,12,14,25,29H,2-6,9,11H2,1H3,(H,26,28)/t12?,14-/m1/s1
InChIKeyLDRBEDFKSGIRAO-TYZXPVIJSA-N
MW406.45 g/mol
LogP4.47
Rot. Bonds3

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

2-[8-methyl-4-[[(3R)-piperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 171852420) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-[8-methyl-4-[[(3R)-piperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[8-methyl-4-[[(3R)-piperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID171852420
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC Name2-[8-methyl-4-[[(3R)-piperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCC1CCCc2c(N[C@@H]3CCCNC3)nnc(-c3ccc(C(F)(F)F)cc3O)c21
InChIInChI=1S/C21H25F3N4O/c1-12-4-2-6-16-18(12)19(15-8-7-13(10-17(15)29)21(22,23)24)27-28-20(16)26-14-5-3-9-25-11-14/h7-8,10,12,14,25,29H,2-6,9,11H2,1H3,(H,26,28)/t12?,14-/m1/s1
InChIKeyLDRBEDFKSGIRAO-TYZXPVIJSA-N
XLogP4.47
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid
CID 178140838
2-[4-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852464
2-[4-methyl-8-[(3R)-piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
CID 171837872
2-[4-[(2-hydroxycyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 170259223
2-[1-[2-hydroxyethyl-[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 175432857
2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 167137594
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
5-ethynyl-2-[6-[[(3R)-piperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol
CID 171545243
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-[4-[(1-methylpiperidin-3-yl)amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
CID 170157149
2-[6-[[(3R,6S)-6-(2-hydroxypropan-2-yl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 178140341

Frequently Asked Questions

What is the IUPAC name of 2-[8-methyl-4-[[(3R)-piperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[8-methyl-4-[[(3R)-piperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol (CID 171852420) is 2-[8-methyl-4-[[(3R)-piperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[8-methyl-4-[[(3R)-piperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[8-methyl-4-[[(3R)-piperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol is CC1CCCc2c(N[C@@H]3CCCNC3)nnc(-c3ccc(C(F)(F)F)cc3O)c21.
What is the InChIKey of 2-[8-methyl-4-[[(3R)-piperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is LDRBEDFKSGIRAO-TYZXPVIJSA-N. The full InChI is InChI=1S/C21H25F3N4O/c1-12-4-2-6-16-18(12)19(15-8-7-13(10-17(15)29)21(22,23)24)27-28-20(16)26-14-5-3-9-25-11-14/h7-8,10,12,14,25,29H,2-6,9,11H2,1H3,(H,26,28)/t12?,14-/m1/s1.
What are the key properties of 2-[8-methyl-4-[[(3R)-piperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol?
2-[8-methyl-4-[[(3R)-piperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 406.45 g/mol, XLogP of 4.47, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-methyl-4-[[(3R)-piperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171852420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).