3-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene

C14H16F3N3O3S — CID 167897899

IUPAC3-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
SMILESCC1=NOC2(CCN(S(=O)(=O)c3ccc(C(F)(F)F)cn3)CC2)C1
InChIInChI=1S/C14H16F3N3O3S/c1-10-8-13(23-19-10)4-6-20(7-5-13)24(21,22)12-3-2-11(9-18-12)14(15,16)17/h2-3,9H,4-8H2,1H3
InChIKeySEKLKQGPEHLCRI-UHFFFAOYSA-N
MW363.36 g/mol
LogP2.42
Rot. Bonds2

About 3-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene

3-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene (PubChem CID 167897899) has the molecular formula C14H16F3N3O3S and a molecular weight of 363.36 g/mol. Its IUPAC name is 3-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name3-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
PubChem CID167897899
Molecular FormulaC14H16F3N3O3S
Molecular Weight363.36 g/mol
Exact Mass363.09
IUPAC Name3-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
SMILESCC1=NOC2(CCN(S(=O)(=O)c3ccc(C(F)(F)F)cn3)CC2)C1
InChIInChI=1S/C14H16F3N3O3S/c1-10-8-13(23-19-10)4-6-20(7-5-13)24(21,22)12-3-2-11(9-18-12)14(15,16)17/h2-3,9H,4-8H2,1H3
InChIKeySEKLKQGPEHLCRI-UHFFFAOYSA-N
XLogP2.42
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decane
CID 166281994
7-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1,4,7-dioxazonane
CID 166283904
2-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]sulfonyl-5-(trifluoromethyl)pyridine
CID 166317932
1-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]piperidin-4-yl]pyrrolidin-2-one
CID 167979359
7,8-dichloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline
CID 166317926
4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1,2-oxazolidin-4-ol
CID 166282118
1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 54577781
2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-5-(trifluoromethyl)pyridine
CID 167987064
5-(trifluoromethyl)pyridine-2-sulfonic acid;hydrochloride
CID 174615079
2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoic acid
CID 5101803
(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 71543733
[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 87987988

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The IUPAC name of 3-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene (CID 167897899) is 3-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene.
What is the SMILES notation for 3-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The canonical SMILES for 3-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene is CC1=NOC2(CCN(S(=O)(=O)c3ccc(C(F)(F)F)cn3)CC2)C1.
What is the InChIKey of 3-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The InChIKey is SEKLKQGPEHLCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O3S/c1-10-8-13(23-19-10)4-6-20(7-5-13)24(21,22)12-3-2-11(9-18-12)14(15,16)17/h2-3,9H,4-8H2,1H3.
What are the key properties of 3-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
3-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene has a molecular weight of 363.36 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene is sourced from PubChem (CID 167897899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).