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

C19H19F3N4O3 — CID 168912878

IUPACmethyl 2-[4-[(2S,6R)-6-ethynyl-4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate
SMILESC#C[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(CC(=O)OC)nn2)N1
InChIInChI=1S/C19H19F3N4O3/c1-3-14-8-18(28,12-4-6-13(7-5-12)19(20,21)22)9-15(23-14)16-10-26(25-24-16)11-17(27)29-2/h1,4-7,10,14-15,23,28H,8-9,11H2,2H3/t14-,15-,18?/m0/s1
InChIKeyMTPPWRBABSKPCH-INHRHCAVSA-N
MW408.38 g/mol
LogP1.78
Rot. Bonds4

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

methyl 2-[4-[(2S,6R)-6-ethynyl-4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate (PubChem CID 168912878) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is methyl 2-[4-[(2S,6R)-6-ethynyl-4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2S,6R)-6-ethynyl-4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate
PubChem CID168912878
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Namemethyl 2-[4-[(2S,6R)-6-ethynyl-4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate
SMILESC#C[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(CC(=O)OC)nn2)N1
InChIInChI=1S/C19H19F3N4O3/c1-3-14-8-18(28,12-4-6-13(7-5-12)19(20,21)22)9-15(23-14)16-10-26(25-24-16)11-17(27)29-2/h1,4-7,10,14-15,23,28H,8-9,11H2,2H3/t14-,15-,18?/m0/s1
InChIKeyMTPPWRBABSKPCH-INHRHCAVSA-N
XLogP1.78
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2S,6R)-6-ethynyl-4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(2S,6R)-6-ethynyl-4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate (CID 168912878) is methyl 2-[4-[(2S,6R)-6-ethynyl-4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(2S,6R)-6-ethynyl-4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(2S,6R)-6-ethynyl-4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate is C#C[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(CC(=O)OC)nn2)N1.
What is the InChIKey of methyl 2-[4-[(2S,6R)-6-ethynyl-4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate?
The InChIKey is MTPPWRBABSKPCH-INHRHCAVSA-N. The full InChI is InChI=1S/C19H19F3N4O3/c1-3-14-8-18(28,12-4-6-13(7-5-12)19(20,21)22)9-15(23-14)16-10-26(25-24-16)11-17(27)29-2/h1,4-7,10,14-15,23,28H,8-9,11H2,2H3/t14-,15-,18?/m0/s1.
What are the key properties of methyl 2-[4-[(2S,6R)-6-ethynyl-4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate?
methyl 2-[4-[(2S,6R)-6-ethynyl-4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate has a molecular weight of 408.38 g/mol, XLogP of 1.78, 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,6R)-6-ethynyl-4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate is sourced from PubChem (CID 168912878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).