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

C16H19F6N3O3 — CID 135237301

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[4-(trifluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESO=C(O[C@H](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/t12-/m1/s1
InChIKeyZZXGQZYKPOYIIO-GFCCVEGCSA-N
MW415.33 g/mol
LogP3.38
Rot. Bonds3

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

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[4-(trifluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 135237301) has the molecular formula C16H19F6N3O3 and a molecular weight of 415.33 g/mol. Its IUPAC name is [(2R)-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[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[4-(trifluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID135237301
Molecular FormulaC16H19F6N3O3
Molecular Weight415.33 g/mol
Exact Mass415.13
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[4-(trifluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESO=C(O[C@H](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/t12-/m1/s1
InChIKeyZZXGQZYKPOYIIO-GFCCVEGCSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-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 [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[4-(trifluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 135237301) is [(2R)-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 [(2R)-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 [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[4-(trifluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate is O=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CC(n1cc(C(F)(F)F)cn1)C2.
What is the InChIKey of [(2R)-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-GFCCVEGCSA-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/t12-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[4-(trifluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
[(2R)-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 [(2R)-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 135237301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).