7-[2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

C21H23F3N2O3S — CID 168907444

IUPAC7-[2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(CCOc3ccc(-c4ccc(C(F)(F)F)nc4)cc3)CC2)C1
InChIInChI=1S/C21H23F3N2O3S/c22-21(23,24)19-6-3-17(13-25-19)16-1-4-18(5-2-16)29-12-11-26-9-7-20(8-10-26)14-30(27,28)15-20/h1-6,13H,7-12,14-15H2
InChIKeyPDZJAUPWFZCXGU-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.66
Rot. Bonds5

About 7-[2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

7-[2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (PubChem CID 168907444) has the molecular formula C21H23F3N2O3S and a molecular weight of 440.49 g/mol. Its IUPAC name is 7-[2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.

Molecular Properties

Compound Name7-[2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
PubChem CID168907444
Molecular FormulaC21H23F3N2O3S
Molecular Weight440.49 g/mol
Exact Mass440.14
IUPAC Name7-[2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(CCOc3ccc(-c4ccc(C(F)(F)F)nc4)cc3)CC2)C1
InChIInChI=1S/C21H23F3N2O3S/c22-21(23,24)19-6-3-17(13-25-19)16-1-4-18(5-2-16)29-12-11-26-9-7-20(8-10-26)14-30(27,28)15-20/h1-6,13H,7-12,14-15H2
InChIKeyPDZJAUPWFZCXGU-UHFFFAOYSA-N
XLogP3.66
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-Trifluoroethyl 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 140254101
2-[(4-Tert-butylphenoxy)methyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate
CID 15945632
1-Methyl-2-[(4-methylphenoxy)methyl]-4-[(4-methylphenyl)methyl]pyridin-1-ium;trifluoromethanesulfonate
CID 71605549
N,N-diethyl-2-[4-[(Z)-2-[5-(4-methoxyphenyl)-2-pyridinyl]ethenyl]phenoxy]ethanamine
CID 122184567
N,N-diethyl-2-[4-[(E)-2-[5-(4-methoxyphenyl)-2-pyridinyl]ethenyl]phenoxy]ethanamine
CID 122184568
N,N-diethyl-2-[4-[2-[5-(4-methoxyphenyl)-2-pyridinyl]ethyl]phenoxy]ethanamine
CID 122184569
7-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 162653028
5-(3-fluoro-4-methoxyphenyl)-2-[[(1S,3R)-3-isothiocyanato-2,2-dimethylcyclobutyl]oxymethyl]pyridine
CID 164621040
3-fluoro-N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide
CID 66868677
N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide
CID 66869175
2-(3-Pyridin-2-ylpropoxy)-5-[4-(trifluoromethoxy)phenyl]pyridine
CID 155545788
3-(6-Methoxy-3-pyridyl)-5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine
CID 72711829

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The IUPAC name of 7-[2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (CID 168907444) is 7-[2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.
What is the SMILES notation for 7-[2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The canonical SMILES for 7-[2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is O=S1(=O)CC2(CCN(CCOc3ccc(-c4ccc(C(F)(F)F)nc4)cc3)CC2)C1.
What is the InChIKey of 7-[2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The InChIKey is PDZJAUPWFZCXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3S/c22-21(23,24)19-6-3-17(13-25-19)16-1-4-18(5-2-16)29-12-11-26-9-7-20(8-10-26)14-30(27,28)15-20/h1-6,13H,7-12,14-15H2.
What are the key properties of 7-[2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
7-[2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide has a molecular weight of 440.49 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is sourced from PubChem (CID 168907444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).