(2S,6S)-2-methyl-6-[1-(pyridazin-3-ylmethyl)triazol-4-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

C20H21F3N6O — CID 168826601

IUPAC(2S,6S)-2-methyl-6-[1-(pyridazin-3-ylmethyl)triazol-4-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESC[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(Cc3cccnn3)nn2)N1
InChIInChI=1S/C20H21F3N6O/c1-13-9-19(30,14-4-6-15(7-5-14)20(21,22)23)10-17(25-13)18-12-29(28-27-18)11-16-3-2-8-24-26-16/h2-8,12-13,17,25,30H,9-11H2,1H3/t13-,17-,19?/m0/s1
InChIKeyVUFYCRXQPXPXLQ-PJQJERBESA-N
MW418.42 g/mol
LogP2.84
Rot. Bonds4

About (2S,6S)-2-methyl-6-[1-(pyridazin-3-ylmethyl)triazol-4-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

(2S,6S)-2-methyl-6-[1-(pyridazin-3-ylmethyl)triazol-4-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 168826601) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is (2S,6S)-2-methyl-6-[1-(pyridazin-3-ylmethyl)triazol-4-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name(2S,6S)-2-methyl-6-[1-(pyridazin-3-ylmethyl)triazol-4-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID168826601
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name(2S,6S)-2-methyl-6-[1-(pyridazin-3-ylmethyl)triazol-4-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESC[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(Cc3cccnn3)nn2)N1
InChIInChI=1S/C20H21F3N6O/c1-13-9-19(30,14-4-6-15(7-5-14)20(21,22)23)10-17(25-13)18-12-29(28-27-18)11-16-3-2-8-24-26-16/h2-8,12-13,17,25,30H,9-11H2,1H3/t13-,17-,19?/m0/s1
InChIKeyVUFYCRXQPXPXLQ-PJQJERBESA-N
XLogP2.84
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,6S)-2-methyl-6-[1-(pyridazin-3-ylmethyl)triazol-4-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[(2Z)-2-(2-methyliminoethylidene)hydrazinyl]-2-pyridinyl]-3-(1H-pyrazol-5-yl)propan-2-ol
CID 89349669
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-2-pyridinyl]-3-(1H-pyrazol-5-yl)propan-2-ol
CID 137426963
[2-(4-Fluorophenyl)-6-(2-propan-2-ylpyrazol-3-yl)-4-pyridinyl]-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]methanol
CID 146220801
2-[2-piperidin-4-yl-5-[6-(trifluoromethyl)-2H-pyridin-1-yl]indazol-6-yl]propan-2-ol
CID 152408503
[(Z)-1-[4-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-hydroxyphenyl]-2-[5-methyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]ethenyl]-methylidyneazanium
CID 153382794
4-(3,4-Difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-4-yl]piperidin-4-ol
CID 155263837
1-[2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(3-fluorophenyl)piperidin-4-ol
CID 155717522
[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-4-(1H-pyrazol-5-yl)butyl]-3-pyridinyl]-(2-iminoethylideneamino)azanium
CID 163541050
4-(3,4-Difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)-4-methylpiperidin-2-yl]piperidin-4-ol
CID 165375352
(2S,6S)-2-[1-[(1-ethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826603
(2S,6S)-2-[1-[(3,5-difluoro-2-pyridinyl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826604
(2S,6S)-2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826606

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-methyl-6-[1-(pyridazin-3-ylmethyl)triazol-4-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of (2S,6S)-2-methyl-6-[1-(pyridazin-3-ylmethyl)triazol-4-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (CID 168826601) is (2S,6S)-2-methyl-6-[1-(pyridazin-3-ylmethyl)triazol-4-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for (2S,6S)-2-methyl-6-[1-(pyridazin-3-ylmethyl)triazol-4-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for (2S,6S)-2-methyl-6-[1-(pyridazin-3-ylmethyl)triazol-4-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is C[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(Cc3cccnn3)nn2)N1.
What is the InChIKey of (2S,6S)-2-methyl-6-[1-(pyridazin-3-ylmethyl)triazol-4-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is VUFYCRXQPXPXLQ-PJQJERBESA-N. The full InChI is InChI=1S/C20H21F3N6O/c1-13-9-19(30,14-4-6-15(7-5-14)20(21,22)23)10-17(25-13)18-12-29(28-27-18)11-16-3-2-8-24-26-16/h2-8,12-13,17,25,30H,9-11H2,1H3/t13-,17-,19?/m0/s1.
What are the key properties of (2S,6S)-2-methyl-6-[1-(pyridazin-3-ylmethyl)triazol-4-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
(2S,6S)-2-methyl-6-[1-(pyridazin-3-ylmethyl)triazol-4-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 418.42 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-methyl-6-[1-(pyridazin-3-ylmethyl)triazol-4-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 168826601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).