7-[(2S)-2-fluoro-3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C16H19F4NO2S — CID 168907503

IUPAC7-[(2S)-2-fluoro-3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(C[C@@H](F)Cc3ccc(C(F)(F)F)cc3)C2)C1
InChIInChI=1S/C16H19F4NO2S/c17-14(7-12-1-3-13(4-2-12)16(18,19)20)8-21-6-5-15(9-21)10-24(22,23)11-15/h1-4,14H,5-11H2/t14-/m0/s1
InChIKeyUFPMLEKRTZKZJS-AWEZNQCLSA-N
MW365.39 g/mol
LogP2.71
Rot. Bonds4

About 7-[(2S)-2-fluoro-3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-[(2S)-2-fluoro-3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168907503) has the molecular formula C16H19F4NO2S and a molecular weight of 365.39 g/mol. Its IUPAC name is 7-[(2S)-2-fluoro-3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[(2S)-2-fluoro-3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168907503
Molecular FormulaC16H19F4NO2S
Molecular Weight365.39 g/mol
Exact Mass365.11
IUPAC Name7-[(2S)-2-fluoro-3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(C[C@@H](F)Cc3ccc(C(F)(F)F)cc3)C2)C1
InChIInChI=1S/C16H19F4NO2S/c17-14(7-12-1-3-13(4-2-12)16(18,19)20)8-21-6-5-15(9-21)10-24(22,23)11-15/h1-4,14H,5-11H2/t14-/m0/s1
InChIKeyUFPMLEKRTZKZJS-AWEZNQCLSA-N
XLogP2.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-[(2R)-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
CID 168907498
7-[(2R)-2-[4-(trifluoromethyl)phenoxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907431
7-[(2S)-2-[4-(trifluoromethyl)phenoxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907683
(5R)-7-[(2R)-2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide
CID 168907410
8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155849856
7-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907187
7-[[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]methyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
CID 168907572
7-[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907137
7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane
CID 97392727
3-methyl-1-[2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-3-carboxylic acid
CID 122046240
4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]cyclohexan-1-one
CID 168907415
4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-methylcyclohexan-1-ol
CID 168907588

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-fluoro-3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[(2S)-2-fluoro-3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168907503) is 7-[(2S)-2-fluoro-3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[(2S)-2-fluoro-3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[(2S)-2-fluoro-3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is O=S1(=O)CC2(CCN(C[C@@H](F)Cc3ccc(C(F)(F)F)cc3)C2)C1.
What is the InChIKey of 7-[(2S)-2-fluoro-3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is UFPMLEKRTZKZJS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19F4NO2S/c17-14(7-12-1-3-13(4-2-12)16(18,19)20)8-21-6-5-15(9-21)10-24(22,23)11-15/h1-4,14H,5-11H2/t14-/m0/s1.
What are the key properties of 7-[(2S)-2-fluoro-3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[(2S)-2-fluoro-3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 365.39 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-fluoro-3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168907503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).