[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[3-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C16H19F6N3O4 — CID 135251203

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[3-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CC(n1ccc(C(F)(F)F)n1)CO2
InChIInChI=1S/C16H19F6N3O4/c17-15(18,19)11-1-4-25(23-11)10-7-14(28-9-10)2-5-24(6-3-14)13(27)29-12(8-26)16(20,21)22/h1,4,10,12,26H,2-3,5-9H2/t10?,12-/m1/s1
InChIKeyFNIZCIVGWZGSKB-TVKKRMFBSA-N
MW431.33 g/mol
LogP2.76
Rot. Bonds3

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[3-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[3-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 135251203) has the molecular formula C16H19F6N3O4 and a molecular weight of 431.33 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[3-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[3-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID135251203
Molecular FormulaC16H19F6N3O4
Molecular Weight431.33 g/mol
Exact Mass431.13
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[3-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CC(n1ccc(C(F)(F)F)n1)CO2
InChIInChI=1S/C16H19F6N3O4/c17-15(18,19)11-1-4-25(23-11)10-7-14(28-9-10)2-5-24(6-3-14)13(27)29-12(8-26)16(20,21)22/h1,4,10,12,26H,2-3,5-9H2/t10?,12-/m1/s1
InChIKeyFNIZCIVGWZGSKB-TVKKRMFBSA-N
XLogP2.76
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[3-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[3-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 135251203) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[3-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[3-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[3-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is O=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CC(n1ccc(C(F)(F)F)n1)CO2.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[3-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is FNIZCIVGWZGSKB-TVKKRMFBSA-N. The full InChI is InChI=1S/C16H19F6N3O4/c17-15(18,19)11-1-4-25(23-11)10-7-14(28-9-10)2-5-24(6-3-14)13(27)29-12(8-26)16(20,21)22/h1,4,10,12,26H,2-3,5-9H2/t10?,12-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[3-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[3-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 431.33 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[3-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135251203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).