7-[2-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C16H21F3N2O3S — CID 168907500

IUPAC7-[2-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCC(C)(CN1CCC2(C1)CS(=O)(=O)C2)Oc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C16H21F3N2O3S/c1-14(2,24-12-3-4-13(20-7-12)16(17,18)19)8-21-6-5-15(9-21)10-25(22,23)11-15/h3-4,7H,5-6,8-11H2,1-2H3
InChIKeyLXKZMCJVZXVQRU-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.38
Rot. Bonds4

About 7-[2-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-[2-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168907500) has the molecular formula C16H21F3N2O3S and a molecular weight of 378.42 g/mol. Its IUPAC name is 7-[2-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[2-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168907500
Molecular FormulaC16H21F3N2O3S
Molecular Weight378.42 g/mol
Exact Mass378.12
IUPAC Name7-[2-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCC(C)(CN1CCC2(C1)CS(=O)(=O)C2)Oc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C16H21F3N2O3S/c1-14(2,24-12-3-4-13(20-7-12)16(17,18)19)8-21-6-5-15(9-21)10-25(22,23)11-15/h3-4,7H,5-6,8-11H2,1-2H3
InChIKeyLXKZMCJVZXVQRU-UHFFFAOYSA-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

Analyze 7-[2-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide with MolForge

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Related Compounds

US20240400579, Example 236
CID 168907420
US20240400579, Example 243
CID 168907452
US20240400579, Example 247A
CID 168907459
US20240400579, Example 249
CID 168907462
US20240400579, Example 210
CID 168907520
US20240400579, Example 207A
CID 168907571
US20240400579, Example 244
CID 168907584
US20240400579, Example 241
CID 168907594
US20240400579, Example 207B
CID 168907622
US20240400579, Example 205
CID 168907632
US20240400579, Example 230
CID 168907709
US20240400579, Example 242
CID 168907714

Frequently Asked Questions

What is the IUPAC name of 7-[2-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[2-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168907500) is 7-[2-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[2-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[2-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is CC(C)(CN1CCC2(C1)CS(=O)(=O)C2)Oc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 7-[2-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is LXKZMCJVZXVQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3S/c1-14(2,24-12-3-4-13(20-7-12)16(17,18)19)8-21-6-5-15(9-21)10-25(22,23)11-15/h3-4,7H,5-6,8-11H2,1-2H3.
What are the key properties of 7-[2-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[2-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 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-[2-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168907500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).