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

C21H19Cl2F3N2O3 — CID 135320939

IUPAC[5-(trifluoromethyl)-3-pyridinyl] 2-(3,5-dichlorophenoxy)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESO=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CC(Oc1cc(Cl)cc(Cl)c1)C2
InChIInChI=1S/C21H19Cl2F3N2O3/c22-14-6-15(23)8-16(7-14)30-18-9-20(10-18)1-3-28(4-2-20)19(29)31-17-5-13(11-27-12-17)21(24,25)26/h5-8,11-12,18H,1-4,9-10H2
InChIKeyOEZYBHPNVAGCNK-UHFFFAOYSA-N
MW475.29 g/mol
LogP6.23
Rot. Bonds3

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

[5-(trifluoromethyl)-3-pyridinyl] 2-(3,5-dichlorophenoxy)-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 135320939) has the molecular formula C21H19Cl2F3N2O3 and a molecular weight of 475.29 g/mol. Its IUPAC name is [5-(trifluoromethyl)-3-pyridinyl] 2-(3,5-dichlorophenoxy)-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name[5-(trifluoromethyl)-3-pyridinyl] 2-(3,5-dichlorophenoxy)-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID135320939
Molecular FormulaC21H19Cl2F3N2O3
Molecular Weight475.29 g/mol
Exact Mass474.07
IUPAC Name[5-(trifluoromethyl)-3-pyridinyl] 2-(3,5-dichlorophenoxy)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESO=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CC(Oc1cc(Cl)cc(Cl)c1)C2
InChIInChI=1S/C21H19Cl2F3N2O3/c22-14-6-15(23)8-16(7-14)30-18-9-20(10-18)1-3-28(4-2-20)19(29)31-17-5-13(11-27-12-17)21(24,25)26/h5-8,11-12,18H,1-4,9-10H2
InChIKeyOEZYBHPNVAGCNK-UHFFFAOYSA-N
XLogP6.23
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.29
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

US11129827, Example 29
CID 135320744
US11129827, Example 10
CID 135320747
US11129827, Example 8
CID 135320763
US11129827, Example 1
CID 135320773
US11129827, Example 40
CID 135320822
US11129827, Example 28
CID 135320911
US11129827, Example 31
CID 135320913
US11129827, Example 27
CID 135320941
US11129827, Example 2
CID 135320756
US11129827, Example 30
CID 135320760
US11129827, Example 9
CID 135320842
4-(Tetrahydrofuran-2-ylmethyl)-piperazine-1-carboxylic acid 4-(3-chloro-5-trifluoromethylpyridin-2-yloxy)-phenyl Ester
CID 69518673

Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethyl)-3-pyridinyl] 2-(3,5-dichlorophenoxy)-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of [5-(trifluoromethyl)-3-pyridinyl] 2-(3,5-dichlorophenoxy)-7-azaspiro[3.5]nonane-7-carboxylate (CID 135320939) is [5-(trifluoromethyl)-3-pyridinyl] 2-(3,5-dichlorophenoxy)-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for [5-(trifluoromethyl)-3-pyridinyl] 2-(3,5-dichlorophenoxy)-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for [5-(trifluoromethyl)-3-pyridinyl] 2-(3,5-dichlorophenoxy)-7-azaspiro[3.5]nonane-7-carboxylate is O=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CC(Oc1cc(Cl)cc(Cl)c1)C2.
What is the InChIKey of [5-(trifluoromethyl)-3-pyridinyl] 2-(3,5-dichlorophenoxy)-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is OEZYBHPNVAGCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N2O3/c22-14-6-15(23)8-16(7-14)30-18-9-20(10-18)1-3-28(4-2-20)19(29)31-17-5-13(11-27-12-17)21(24,25)26/h5-8,11-12,18H,1-4,9-10H2.
What are the key properties of [5-(trifluoromethyl)-3-pyridinyl] 2-(3,5-dichlorophenoxy)-7-azaspiro[3.5]nonane-7-carboxylate?
[5-(trifluoromethyl)-3-pyridinyl] 2-(3,5-dichlorophenoxy)-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 475.29 g/mol, XLogP of 6.23, 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-(3,5-dichlorophenoxy)-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 135320939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).