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

C16H20F4N2O2S — CID 168907652

IUPAC7-[(3R)-3-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(CC[C@@H](F)c3ccc(C(F)(F)F)nc3)CC2)C1
InChIInChI=1S/C16H20F4N2O2S/c17-13(12-1-2-14(21-9-12)16(18,19)20)3-6-22-7-4-15(5-8-22)10-25(23,24)11-15/h1-2,9,13H,3-8,10-11H2/t13-/m1/s1
InChIKeyLZNRPMJRGQYLGC-CYBMUJFWSA-N
MW380.41 g/mol
LogP3.01
Rot. Bonds4

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

7-[(3R)-3-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (PubChem CID 168907652) has the molecular formula C16H20F4N2O2S and a molecular weight of 380.41 g/mol. Its IUPAC name is 7-[(3R)-3-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.

Molecular Properties

Compound Name7-[(3R)-3-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
PubChem CID168907652
Molecular FormulaC16H20F4N2O2S
Molecular Weight380.41 g/mol
Exact Mass380.12
IUPAC Name7-[(3R)-3-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(CC[C@@H](F)c3ccc(C(F)(F)F)nc3)CC2)C1
InChIInChI=1S/C16H20F4N2O2S/c17-13(12-1-2-14(21-9-12)16(18,19)20)3-6-22-7-4-15(5-8-22)10-25(23,24)11-15/h1-2,9,13H,3-8,10-11H2/t13-/m1/s1
InChIKeyLZNRPMJRGQYLGC-CYBMUJFWSA-N
XLogP3.01
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-3-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The IUPAC name of 7-[(3R)-3-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (CID 168907652) is 7-[(3R)-3-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.
What is the SMILES notation for 7-[(3R)-3-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The canonical SMILES for 7-[(3R)-3-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is O=S1(=O)CC2(CCN(CC[C@@H](F)c3ccc(C(F)(F)F)nc3)CC2)C1.
What is the InChIKey of 7-[(3R)-3-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The InChIKey is LZNRPMJRGQYLGC-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20F4N2O2S/c17-13(12-1-2-14(21-9-12)16(18,19)20)3-6-22-7-4-15(5-8-22)10-25(23,24)11-15/h1-2,9,13H,3-8,10-11H2/t13-/m1/s1.
What are the key properties of 7-[(3R)-3-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
7-[(3R)-3-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide has a molecular weight of 380.41 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-3-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is sourced from PubChem (CID 168907652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).