5-[[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]methyl]piperidin-2-one

C21H26F3N5O2 — CID 168826607

IUPAC5-[[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]methyl]piperidin-2-one
SMILESC[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(CC3CCC(=O)NC3)nn2)N1
InChIInChI=1S/C21H26F3N5O2/c1-13-8-20(31,15-3-5-16(6-4-15)21(22,23)24)9-17(26-13)18-12-29(28-27-18)11-14-2-7-19(30)25-10-14/h3-6,12-14,17,26,31H,2,7-11H2,1H3,(H,25,30)/t13-,14?,17-,20?/m0/s1
InChIKeyXXNSTSKCVQBYIA-RYRHXAEISA-N
MW437.47 g/mol
LogP2.52
Rot. Bonds4

About 5-[[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]methyl]piperidin-2-one

5-[[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]methyl]piperidin-2-one (PubChem CID 168826607) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is 5-[[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]methyl]piperidin-2-one.

Molecular Properties

Compound Name5-[[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]methyl]piperidin-2-one
PubChem CID168826607
Molecular FormulaC21H26F3N5O2
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Name5-[[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]methyl]piperidin-2-one
SMILESC[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(CC3CCC(=O)NC3)nn2)N1
InChIInChI=1S/C21H26F3N5O2/c1-13-8-20(31,15-3-5-16(6-4-15)21(22,23)24)9-17(26-13)18-12-29(28-27-18)11-14-2-7-19(30)25-10-14/h3-6,12-14,17,26,31H,2,7-11H2,1H3,(H,25,30)/t13-,14?,17-,20?/m0/s1
InChIKeyXXNSTSKCVQBYIA-RYRHXAEISA-N
XLogP2.52
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,6S)-2-methyl-6-[1-(pyridazin-3-ylmethyl)triazol-4-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826601
(2S,6S)-2-[1-[(3,5-difluoro-2-pyridinyl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826604
methyl 2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate
CID 168826608
2-methyl-6-(2H-triazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826609
(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826610
(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826611
(2R)-3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]propane-1,2-diol
CID 168826612
(2S,6S)-2-[1-[(3S)-4-hydroxy-3-methylbutyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826617
3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-N,2-dimethylpropanamide
CID 168826621
2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-1-piperidin-1-ylethanone
CID 168826626
(2S,6S)-2-[1-(2-hydroxy-3-methoxypropyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826634
(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826636

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]methyl]piperidin-2-one?
The IUPAC name of 5-[[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]methyl]piperidin-2-one (CID 168826607) is 5-[[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]methyl]piperidin-2-one.
What is the SMILES notation for 5-[[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]methyl]piperidin-2-one?
The canonical SMILES for 5-[[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]methyl]piperidin-2-one is C[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(CC3CCC(=O)NC3)nn2)N1.
What is the InChIKey of 5-[[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]methyl]piperidin-2-one?
The InChIKey is XXNSTSKCVQBYIA-RYRHXAEISA-N. The full InChI is InChI=1S/C21H26F3N5O2/c1-13-8-20(31,15-3-5-16(6-4-15)21(22,23)24)9-17(26-13)18-12-29(28-27-18)11-14-2-7-19(30)25-10-14/h3-6,12-14,17,26,31H,2,7-11H2,1H3,(H,25,30)/t13-,14?,17-,20?/m0/s1.
What are the key properties of 5-[[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]methyl]piperidin-2-one?
5-[[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]methyl]piperidin-2-one has a molecular weight of 437.47 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]methyl]piperidin-2-one is sourced from PubChem (CID 168826607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).