(1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-[4-(trifluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate

C16H19F6N3O3 — CID 135237303

IUPAC(1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-[4-(trifluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESO=C(OC(CO)C(F)(F)F)N1CCC2(CC1)CC(n1cc(C(F)(F)F)cn1)C2
InChIInChI=1S/C16H19F6N3O3/c17-15(18,19)10-7-23-25(8-10)11-5-14(6-11)1-3-24(4-2-14)13(27)28-12(9-26)16(20,21)22/h7-8,11-12,26H,1-6,9H2
InChIKeyZZXGQZYKPOYIIO-UHFFFAOYSA-N
MW415.33 g/mol
LogP3.38
Rot. Bonds3

About (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-[4-(trifluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate

(1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-[4-(trifluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 135237303) has the molecular formula C16H19F6N3O3 and a molecular weight of 415.33 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-[4-(trifluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-[4-(trifluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID135237303
Molecular FormulaC16H19F6N3O3
Molecular Weight415.33 g/mol
Exact Mass415.13
IUPAC Name(1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-[4-(trifluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESO=C(OC(CO)C(F)(F)F)N1CCC2(CC1)CC(n1cc(C(F)(F)F)cn1)C2
InChIInChI=1S/C16H19F6N3O3/c17-15(18,19)10-7-23-25(8-10)11-5-14(6-11)1-3-24(4-2-14)13(27)28-12(9-26)16(20,21)22/h7-8,11-12,26H,1-6,9H2
InChIKeyZZXGQZYKPOYIIO-UHFFFAOYSA-N
XLogP3.38
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-[4-(trifluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-[4-(trifluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 135237303) is (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-[4-(trifluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-[4-(trifluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-[4-(trifluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate is O=C(OC(CO)C(F)(F)F)N1CCC2(CC1)CC(n1cc(C(F)(F)F)cn1)C2.
What is the InChIKey of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-[4-(trifluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is ZZXGQZYKPOYIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F6N3O3/c17-15(18,19)10-7-23-25(8-10)11-5-14(6-11)1-3-24(4-2-14)13(27)28-12(9-26)16(20,21)22/h7-8,11-12,26H,1-6,9H2.
What are the key properties of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-[4-(trifluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
(1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-[4-(trifluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 415.33 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-[4-(trifluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 135237303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).