(1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C17H21F6N3O4 — CID 135237220

IUPAC(1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESO=C(OC(CO)C(F)(F)F)N1CCC2(CC1)CC(Cn1cc(C(F)(F)F)cn1)CO2
InChIInChI=1S/C17H21F6N3O4/c18-16(19,20)12-6-24-26(8-12)7-11-5-15(29-10-11)1-3-25(4-2-15)14(28)30-13(9-27)17(21,22)23/h6,8,11,13,27H,1-5,7,9-10H2
InChIKeyAYGYJHORXNAWFZ-UHFFFAOYSA-N
MW445.36 g/mol
LogP2.83
Rot. Bonds4

About (1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

(1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 135237220) has the molecular formula C17H21F6N3O4 and a molecular weight of 445.36 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID135237220
Molecular FormulaC17H21F6N3O4
Molecular Weight445.36 g/mol
Exact Mass445.14
IUPAC Name(1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESO=C(OC(CO)C(F)(F)F)N1CCC2(CC1)CC(Cn1cc(C(F)(F)F)cn1)CO2
InChIInChI=1S/C17H21F6N3O4/c18-16(19,20)12-6-24-26(8-12)7-11-5-15(29-10-11)1-3-25(4-2-15)14(28)30-13(9-27)17(21,22)23/h6,8,11,13,27H,1-5,7,9-10H2
InChIKeyAYGYJHORXNAWFZ-UHFFFAOYSA-N
XLogP2.83
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 135237220) is (1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for (1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for (1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is O=C(OC(CO)C(F)(F)F)N1CCC2(CC1)CC(Cn1cc(C(F)(F)F)cn1)CO2.
What is the InChIKey of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is AYGYJHORXNAWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F6N3O4/c18-16(19,20)12-6-24-26(8-12)7-11-5-15(29-10-11)1-3-25(4-2-15)14(28)30-13(9-27)17(21,22)23/h6,8,11,13,27H,1-5,7,9-10H2.
What are the key properties of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
(1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 445.36 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135237220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).