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

C18H21F3N4O3 — CID 168826608

IUPACmethyl 2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc([C@@H]2CC(O)(c3ccc(C(F)(F)F)cc3)C[C@H](C)N2)nn1
InChIInChI=1S/C18H21F3N4O3/c1-11-7-17(27,12-3-5-13(6-4-12)18(19,20)21)8-14(22-11)15-9-25(24-23-15)10-16(26)28-2/h3-6,9,11,14,22,27H,7-8,10H2,1-2H3/t11-,14-,17?/m0/s1
InChIKeyLJOOVDOLVIOHPH-UKOIWPHMSA-N
MW398.39 g/mol
LogP2.17
Rot. Bonds4

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

methyl 2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate (PubChem CID 168826608) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is methyl 2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate
PubChem CID168826608
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC Namemethyl 2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc([C@@H]2CC(O)(c3ccc(C(F)(F)F)cc3)C[C@H](C)N2)nn1
InChIInChI=1S/C18H21F3N4O3/c1-11-7-17(27,12-3-5-13(6-4-12)18(19,20)21)8-14(22-11)15-9-25(24-23-15)10-16(26)28-2/h3-6,9,11,14,22,27H,7-8,10H2,1-2H3/t11-,14-,17?/m0/s1
InChIKeyLJOOVDOLVIOHPH-UKOIWPHMSA-N
XLogP2.17
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate with MolForge

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Related Compounds

3-[[1-[2-[Bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]triazol-4-yl]methylamino]propanoic acid
CID 118729906
(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-[(1-ethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826603
5-[[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]methyl]piperidin-2-one
CID 168826607
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate (CID 168826608) is methyl 2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate is COC(=O)Cn1cc([C@@H]2CC(O)(c3ccc(C(F)(F)F)cc3)C[C@H](C)N2)nn1.
What is the InChIKey of methyl 2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate?
The InChIKey is LJOOVDOLVIOHPH-UKOIWPHMSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c1-11-7-17(27,12-3-5-13(6-4-12)18(19,20)21)8-14(22-11)15-9-25(24-23-15)10-16(26)28-2/h3-6,9,11,14,22,27H,7-8,10H2,1-2H3/t11-,14-,17?/m0/s1.
What are the key properties of methyl 2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate?
methyl 2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate has a molecular weight of 398.39 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate is sourced from PubChem (CID 168826608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).