[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-(2-methylpyrazol-3-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate

C18H21F3N4O4 — CID 126502830

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-(2-methylpyrazol-3-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCn1nccc1-c1cccc(OC2CCN(C(=O)O[C@H](CO)C(F)(F)F)CC2)n1
InChIInChI=1S/C18H21F3N4O4/c1-24-14(5-8-22-24)13-3-2-4-16(23-13)28-12-6-9-25(10-7-12)17(27)29-15(11-26)18(19,20)21/h2-5,8,12,15,26H,6-7,9-11H2,1H3/t15-/m1/s1
InChIKeyCUNGBSYFOWZVRM-OAHLLOKOSA-N
MW414.38 g/mol
LogP2.39
Rot. Bonds5

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-(2-methylpyrazol-3-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-(2-methylpyrazol-3-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 126502830) has the molecular formula C18H21F3N4O4 and a molecular weight of 414.38 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-(2-methylpyrazol-3-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-(2-methylpyrazol-3-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID126502830
Molecular FormulaC18H21F3N4O4
Molecular Weight414.38 g/mol
Exact Mass414.15
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-(2-methylpyrazol-3-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCn1nccc1-c1cccc(OC2CCN(C(=O)O[C@H](CO)C(F)(F)F)CC2)n1
InChIInChI=1S/C18H21F3N4O4/c1-24-14(5-8-22-24)13-3-2-4-16(23-13)28-12-6-9-25(10-7-12)17(27)29-15(11-26)18(19,20)21/h2-5,8,12,15,26H,6-7,9-11H2,1H3/t15-/m1/s1
InChIKeyCUNGBSYFOWZVRM-OAHLLOKOSA-N
XLogP2.39
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-(2-methylpyrazol-3-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-(2-methylpyrazol-3-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate (CID 126502830) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-(2-methylpyrazol-3-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-(2-methylpyrazol-3-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-(2-methylpyrazol-3-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate is Cn1nccc1-c1cccc(OC2CCN(C(=O)O[C@H](CO)C(F)(F)F)CC2)n1.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-(2-methylpyrazol-3-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is CUNGBSYFOWZVRM-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21F3N4O4/c1-24-14(5-8-22-24)13-3-2-4-16(23-13)28-12-6-9-25(10-7-12)17(27)29-15(11-26)18(19,20)21/h2-5,8,12,15,26H,6-7,9-11H2,1H3/t15-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-(2-methylpyrazol-3-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-(2-methylpyrazol-3-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 414.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-(2-methylpyrazol-3-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 126502830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).