5-[6-[3-[2-(trifluoromethyl)-4-pyridinyl]cyclobutyl]oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one chloride

C18H15ClF3N3O3 — CID 139450930

IUPAC5-[6-[3-[2-(trifluoromethyl)-4-pyridinyl]cyclobutyl]oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one chloride
SMILESO=c1cc(-c2ccc(OC3CC(c4ccnc(C(F)(F)F)c4)C3)[nH+]c2)o[nH]1.[Cl-]
InChIInChI=1S/C18H14F3N3O3.ClH/c19-18(20,21)15-7-10(3-4-22-15)12-5-13(6-12)26-17-2-1-11(9-23-17)14-8-16(25)24-27-14;/h1-4,7-9,12-13H,5-6H2,(H,24,25);1H
InChIKeyNLUZOCNKMCINQH-UHFFFAOYSA-N
MW413.78 g/mol
LogP0.19
Rot. Bonds4

About 5-[6-[3-[2-(trifluoromethyl)-4-pyridinyl]cyclobutyl]oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one chloride

5-[6-[3-[2-(trifluoromethyl)-4-pyridinyl]cyclobutyl]oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one chloride (PubChem CID 139450930) has the molecular formula C18H15ClF3N3O3 and a molecular weight of 413.78 g/mol. Its IUPAC name is 5-[6-[3-[2-(trifluoromethyl)-4-pyridinyl]cyclobutyl]oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one chloride.

Molecular Properties

Compound Name5-[6-[3-[2-(trifluoromethyl)-4-pyridinyl]cyclobutyl]oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one chloride
PubChem CID139450930
Molecular FormulaC18H15ClF3N3O3
Molecular Weight413.78 g/mol
Exact Mass413.08
IUPAC Name5-[6-[3-[2-(trifluoromethyl)-4-pyridinyl]cyclobutyl]oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one chloride
SMILESO=c1cc(-c2ccc(OC3CC(c4ccnc(C(F)(F)F)c4)C3)[nH+]c2)o[nH]1.[Cl-]
InChIInChI=1S/C18H14F3N3O3.ClH/c19-18(20,21)15-7-10(3-4-22-15)12-5-13(6-12)26-17-2-1-11(9-23-17)14-8-16(25)24-27-14;/h1-4,7-9,12-13H,5-6H2,(H,24,25);1H
InChIKeyNLUZOCNKMCINQH-UHFFFAOYSA-N
XLogP0.19
TPSA82.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.78
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[6-(3-phenylcyclobutyl)oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one;2,2,2-trifluoroacetate
CID 162324075
4-cyclopropyl-2-(trifluoromethyl)pyridine
CID 143990430
5-[6-[3-[3-(trifluoromethoxy)phenyl]cyclopentyl]oxy-3-pyridinyl]-1,2-oxazol-3-one
CID 135122218
5-[5-[3-[4-(3,3-difluorocyclobutyl)phenyl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one
CID 135138366
5-[5-[3-[4-fluoro-3-(1-fluoroethyl)phenyl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one
CID 135140642
4-fluoro-2-(trifluoromethyl)pyridine
CID 44891496
(1R,2S,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,3R,4S,5R)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 157052932
(3aR,6aR)-5-[2-(trifluoromethyl)pyridine-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
CID 155871068
4-(4-fluorophenyl)-5-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]oxypyridine-2-carboxamide
CID 122539738
8-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2-thia-8-azaspiro[3.5]nonane
CID 168907245
4-(furan-2-yl)-2-(trifluoromethyl)pyridine
CID 90317774
5-[5-[3-[(3Z)-6-methyl-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one
CID 135138833

Frequently Asked Questions

What is the IUPAC name of 5-[6-[3-[2-(trifluoromethyl)-4-pyridinyl]cyclobutyl]oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one chloride?
The IUPAC name of 5-[6-[3-[2-(trifluoromethyl)-4-pyridinyl]cyclobutyl]oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one chloride (CID 139450930) is 5-[6-[3-[2-(trifluoromethyl)-4-pyridinyl]cyclobutyl]oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one chloride.
What is the SMILES notation for 5-[6-[3-[2-(trifluoromethyl)-4-pyridinyl]cyclobutyl]oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one chloride?
The canonical SMILES for 5-[6-[3-[2-(trifluoromethyl)-4-pyridinyl]cyclobutyl]oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one chloride is O=c1cc(-c2ccc(OC3CC(c4ccnc(C(F)(F)F)c4)C3)[nH+]c2)o[nH]1.[Cl-].
What is the InChIKey of 5-[6-[3-[2-(trifluoromethyl)-4-pyridinyl]cyclobutyl]oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one chloride?
The InChIKey is NLUZOCNKMCINQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3.ClH/c19-18(20,21)15-7-10(3-4-22-15)12-5-13(6-12)26-17-2-1-11(9-23-17)14-8-16(25)24-27-14;/h1-4,7-9,12-13H,5-6H2,(H,24,25);1H.
What are the key properties of 5-[6-[3-[2-(trifluoromethyl)-4-pyridinyl]cyclobutyl]oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one chloride?
5-[6-[3-[2-(trifluoromethyl)-4-pyridinyl]cyclobutyl]oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one chloride has a molecular weight of 413.78 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[3-[2-(trifluoromethyl)-4-pyridinyl]cyclobutyl]oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one chloride is sourced from PubChem (CID 139450930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).