7-[2-[[6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

C20H22F3N3O3S — CID 168907594

IUPAC7-[2-[[6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(CCOc3ccc(-c4ccc(C(F)(F)F)nc4)nc3)CC2)C1
InChIInChI=1S/C20H22F3N3O3S/c21-20(22,23)18-4-1-15(11-25-18)17-3-2-16(12-24-17)29-10-9-26-7-5-19(6-8-26)13-30(27,28)14-19/h1-4,11-12H,5-10,13-14H2
InChIKeyBHBODQLVKTYLCW-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.05
Rot. Bonds5

About 7-[2-[[6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

7-[2-[[6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (PubChem CID 168907594) has the molecular formula C20H22F3N3O3S and a molecular weight of 441.48 g/mol. Its IUPAC name is 7-[2-[[6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.

Molecular Properties

Compound Name7-[2-[[6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
PubChem CID168907594
Molecular FormulaC20H22F3N3O3S
Molecular Weight441.48 g/mol
Exact Mass441.13
IUPAC Name7-[2-[[6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(CCOc3ccc(-c4ccc(C(F)(F)F)nc4)nc3)CC2)C1
InChIInChI=1S/C20H22F3N3O3S/c21-20(22,23)18-4-1-15(11-25-18)17-3-2-16(12-24-17)29-10-9-26-7-5-19(6-8-26)13-30(27,28)14-19/h1-4,11-12H,5-10,13-14H2
InChIKeyBHBODQLVKTYLCW-UHFFFAOYSA-N
XLogP3.05
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[2-[[6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide 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 7-[2-[[6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The IUPAC name of 7-[2-[[6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (CID 168907594) is 7-[2-[[6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.
What is the SMILES notation for 7-[2-[[6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The canonical SMILES for 7-[2-[[6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is O=S1(=O)CC2(CCN(CCOc3ccc(-c4ccc(C(F)(F)F)nc4)nc3)CC2)C1.
What is the InChIKey of 7-[2-[[6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The InChIKey is BHBODQLVKTYLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3S/c21-20(22,23)18-4-1-15(11-25-18)17-3-2-16(12-24-17)29-10-9-26-7-5-19(6-8-26)13-30(27,28)14-19/h1-4,11-12H,5-10,13-14H2.
What are the key properties of 7-[2-[[6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
7-[2-[[6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide has a molecular weight of 441.48 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is sourced from PubChem (CID 168907594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).