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

C22H22F3N3O — CID 171852374

IUPAC2-[4-[[(3S)-1-methylpiperidin-3-yl]methyl]phthalazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Cc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccccc23)C1
InChIInChI=1S/C22H22F3N3O/c1-28-10-4-5-14(13-28)11-19-16-6-2-3-7-17(16)21(27-26-19)18-9-8-15(12-20(18)29)22(23,24)25/h2-3,6-9,12,14,29H,4-5,10-11,13H2,1H3/t14-/m0/s1
InChIKeyHSLKBQZRPODLOB-AWEZNQCLSA-N
MW401.43 g/mol
LogP4.91
Rot. Bonds3

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

2-[4-[[(3S)-1-methylpiperidin-3-yl]methyl]phthalazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 171852374) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is 2-[4-[[(3S)-1-methylpiperidin-3-yl]methyl]phthalazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[[(3S)-1-methylpiperidin-3-yl]methyl]phthalazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID171852374
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC Name2-[4-[[(3S)-1-methylpiperidin-3-yl]methyl]phthalazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Cc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccccc23)C1
InChIInChI=1S/C22H22F3N3O/c1-28-10-4-5-14(13-28)11-19-16-6-2-3-7-17(16)21(27-26-19)18-9-8-15(12-20(18)29)22(23,24)25/h2-3,6-9,12,14,29H,4-5,10-11,13H2,1H3/t14-/m0/s1
InChIKeyHSLKBQZRPODLOB-AWEZNQCLSA-N
XLogP4.91
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]methyl]piperidine-1-carboxylate
CID 169066830
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 170259637
2-[4,5-dimethyl-6-[(1-methylpiperidin-3-yl)methyl]pyridazin-3-yl]-5-methylphenol
CID 170226371
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-[6-[hydroxy-(1-methylpiperidin-3-yl)methyl]-4,5-dimethylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 169066771
CID 174116617
CID 174116617
2-[4-[(1-methylpiperidin-3-yl)amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
CID 170157149
2-[4-methyl-6-[N-methyl-C-(1-methylpiperidin-3-yl)carbonimidoyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 170227299
2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 167292905

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-1-methylpiperidin-3-yl]methyl]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[[(3S)-1-methylpiperidin-3-yl]methyl]phthalazin-1-yl]-5-(trifluoromethyl)phenol (CID 171852374) is 2-[4-[[(3S)-1-methylpiperidin-3-yl]methyl]phthalazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[[(3S)-1-methylpiperidin-3-yl]methyl]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[[(3S)-1-methylpiperidin-3-yl]methyl]phthalazin-1-yl]-5-(trifluoromethyl)phenol is CN1CCC[C@@H](Cc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccccc23)C1.
What is the InChIKey of 2-[4-[[(3S)-1-methylpiperidin-3-yl]methyl]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is HSLKBQZRPODLOB-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22F3N3O/c1-28-10-4-5-14(13-28)11-19-16-6-2-3-7-17(16)21(27-26-19)18-9-8-15(12-20(18)29)22(23,24)25/h2-3,6-9,12,14,29H,4-5,10-11,13H2,1H3/t14-/m0/s1.
What are the key properties of 2-[4-[[(3S)-1-methylpiperidin-3-yl]methyl]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
2-[4-[[(3S)-1-methylpiperidin-3-yl]methyl]phthalazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 401.43 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S)-1-methylpiperidin-3-yl]methyl]phthalazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171852374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).