[5-(trifluoromethyl)-3-pyridinyl] 2-[3-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate

C22H20F6N2O3 — CID 135320773

IUPAC[5-(trifluoromethyl)-3-pyridinyl] 2-[3-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESO=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CC(Oc1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C22H20F6N2O3/c23-21(24,25)14-2-1-3-16(8-14)32-18-10-20(11-18)4-6-30(7-5-20)19(31)33-17-9-15(12-29-13-17)22(26,27)28/h1-3,8-9,12-13,18H,4-7,10-11H2
InChIKeyGJTPDJMPPDEWQQ-UHFFFAOYSA-N
MW474.40 g/mol
LogP5.94
Rot. Bonds3

About [5-(trifluoromethyl)-3-pyridinyl] 2-[3-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate

[5-(trifluoromethyl)-3-pyridinyl] 2-[3-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 135320773) has the molecular formula C22H20F6N2O3 and a molecular weight of 474.40 g/mol. Its IUPAC name is [5-(trifluoromethyl)-3-pyridinyl] 2-[3-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name[5-(trifluoromethyl)-3-pyridinyl] 2-[3-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID135320773
Molecular FormulaC22H20F6N2O3
Molecular Weight474.40 g/mol
Exact Mass474.14
IUPAC Name[5-(trifluoromethyl)-3-pyridinyl] 2-[3-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESO=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CC(Oc1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C22H20F6N2O3/c23-21(24,25)14-2-1-3-16(8-14)32-18-10-20(11-18)4-6-30(7-5-20)19(31)33-17-9-15(12-29-13-17)22(26,27)28/h1-3,8-9,12-13,18H,4-7,10-11H2
InChIKeyGJTPDJMPPDEWQQ-UHFFFAOYSA-N
XLogP5.94
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.40
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [5-(trifluoromethyl)-3-pyridinyl] 2-[3-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

Morpholine-4-carboxylic acid 4-(5-trifluoromethylpyridin-2-yloxy)-phenyl ester
CID 23635512
2,6-Dimethyl-morpholine-4-carboxylic acid 4-(5-trifluoromethylpyridin-2-yloxy)-phenyl ester
CID 23635513
Piperidine-1-carboxylic acid 4-(5-trifluoromethylpyridin-2-yloxy)-phenyl ester
CID 23635895
US10858373, Example 14
CID 135238284
4-(3-{[5-(Trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid
CID 25243828
4-[[3-[[5-(Trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidine-1-carbaldehyde
CID 72199424
US10030020, Example 174
CID 132114703
US10030020, Example 173
CID 132114781
US11129827, Example 29
CID 135320744
US11129827, Example 10
CID 135320747
US11129827, Example 38
CID 135320753
US11129827, Example 8
CID 135320763

Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethyl)-3-pyridinyl] 2-[3-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of [5-(trifluoromethyl)-3-pyridinyl] 2-[3-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate (CID 135320773) is [5-(trifluoromethyl)-3-pyridinyl] 2-[3-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for [5-(trifluoromethyl)-3-pyridinyl] 2-[3-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for [5-(trifluoromethyl)-3-pyridinyl] 2-[3-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate is O=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CC(Oc1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of [5-(trifluoromethyl)-3-pyridinyl] 2-[3-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is GJTPDJMPPDEWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N2O3/c23-21(24,25)14-2-1-3-16(8-14)32-18-10-20(11-18)4-6-30(7-5-20)19(31)33-17-9-15(12-29-13-17)22(26,27)28/h1-3,8-9,12-13,18H,4-7,10-11H2.
What are the key properties of [5-(trifluoromethyl)-3-pyridinyl] 2-[3-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate?
[5-(trifluoromethyl)-3-pyridinyl] 2-[3-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 474.40 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-3-pyridinyl] 2-[3-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 135320773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).