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

C16H21F3N2O3S — CID 168907622

IUPAC7-[(2R)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESC[C@H](CN1CCC2(CC1)CS(=O)(=O)C2)Oc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C16H21F3N2O3S/c1-12(24-13-2-3-14(20-8-13)16(17,18)19)9-21-6-4-15(5-7-21)10-25(22,23)11-15/h2-3,8,12H,4-7,9-11H2,1H3/t12-/m1/s1
InChIKeyXRDXRQWJODKKCV-GFCCVEGCSA-N
MW378.42 g/mol
LogP2.38
Rot. Bonds4

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

7-[(2R)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (PubChem CID 168907622) has the molecular formula C16H21F3N2O3S and a molecular weight of 378.42 g/mol. Its IUPAC name is 7-[(2R)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.

Molecular Properties

Compound Name7-[(2R)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
PubChem CID168907622
Molecular FormulaC16H21F3N2O3S
Molecular Weight378.42 g/mol
Exact Mass378.12
IUPAC Name7-[(2R)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESC[C@H](CN1CCC2(CC1)CS(=O)(=O)C2)Oc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C16H21F3N2O3S/c1-12(24-13-2-3-14(20-8-13)16(17,18)19)9-21-6-4-15(5-7-21)10-25(22,23)11-15/h2-3,8,12H,4-7,9-11H2,1H3/t12-/m1/s1
InChIKeyXRDXRQWJODKKCV-GFCCVEGCSA-N
XLogP2.38
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[3-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine
CID 146380951
US10858373, Example 14
CID 135238284
8-Ethylsulfonyl-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane
CID 118743172
2-[(E)-2-[(5-methoxy-2-pyridinyl)sulfonyl]ethenyl]-3-(trifluoromethyl)pyridine
CID 172439337
2-[(E)-2-[(3-methoxy-2-pyridinyl)sulfonyl]ethenyl]-3-(trifluoromethyl)pyridine
CID 172449337
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 229
CID 168907483
US20240400579, Example 135
CID 168907500

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The IUPAC name of 7-[(2R)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (CID 168907622) is 7-[(2R)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.
What is the SMILES notation for 7-[(2R)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The canonical SMILES for 7-[(2R)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is C[C@H](CN1CCC2(CC1)CS(=O)(=O)C2)Oc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 7-[(2R)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The InChIKey is XRDXRQWJODKKCV-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21F3N2O3S/c1-12(24-13-2-3-14(20-8-13)16(17,18)19)9-21-6-4-15(5-7-21)10-25(22,23)11-15/h2-3,8,12H,4-7,9-11H2,1H3/t12-/m1/s1.
What are the key properties of 7-[(2R)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
7-[(2R)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide has a molecular weight of 378.42 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is sourced from PubChem (CID 168907622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).