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

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Related Compounds

3-(2-Phenylethoxy)-2-pyridin-3-ylpyridine
CID 118735184
2-{3-[(2-Fluorobenzyl)oxy]phenyl}-5-[(methylsulfonyl)methyl]pyridine
CID 74237966
2-(2-Ethylsulfonyl-5-methoxyphenyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine
CID 129069887
2-[(3S,4S)-1-ethylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine
CID 110203302
US20240400579, Example 236
CID 168907420
US20240400579, Example 238
CID 168907444
US20240400579, Example 243
CID 168907452
US20240400579, Example 247A
CID 168907459
US20240400579, Example 249
CID 168907462
US20240400579, Example 135
CID 168907500
US20240400579, Example 245A
CID 168907560
US20240400579, Example 207A
CID 168907571

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).