1-[3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone

C20H13F5N2O2 — CID 158046639

IUPAC1-[3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
SMILESO=C(Cc1cc(F)c(F)c(F)c1)N1CCc2noc(-c3ccc(F)cc3F)c2C1
InChIInChI=1S/C20H13F5N2O2/c21-11-1-2-12(14(22)8-11)20-13-9-27(4-3-17(13)26-29-20)18(28)7-10-5-15(23)19(25)16(24)6-10/h1-2,5-6,8H,3-4,7,9H2
InChIKeyFIZKQHWELJFNKQ-UHFFFAOYSA-N
MW408.33 g/mol
LogP4.16
Rot. Bonds3

About 1-[3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone

1-[3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (PubChem CID 158046639) has the molecular formula C20H13F5N2O2 and a molecular weight of 408.33 g/mol. Its IUPAC name is 1-[3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone.

Molecular Properties

Compound Name1-[3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
PubChem CID158046639
Molecular FormulaC20H13F5N2O2
Molecular Weight408.33 g/mol
Exact Mass408.09
IUPAC Name1-[3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
SMILESO=C(Cc1cc(F)c(F)c(F)c1)N1CCc2noc(-c3ccc(F)cc3F)c2C1
InChIInChI=1S/C20H13F5N2O2/c21-11-1-2-12(14(22)8-11)20-13-9-27(4-3-17(13)26-29-20)18(28)7-10-5-15(23)19(25)16(24)6-10/h1-2,5-6,8H,3-4,7,9H2
InChIKeyFIZKQHWELJFNKQ-UHFFFAOYSA-N
XLogP4.16
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-[3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone with MolForge

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Related Compounds

2-(4-fluorophenyl)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone
CID 108751170
3-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine
CID 147005051
methyl 4-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate
CID 108727269
2-(2,5-dichlorophenoxy)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone
CID 108751267
2-chloro-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone
CID 108743296
1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(4-propylphenoxy)ethanone
CID 108751269
2-chloro-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 108727198
prop-2-enyl 3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
CID 108727187
2-[4-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione
CID 108727151
[3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(3,4,5-trifluoroanilino)methanol
CID 155349981
[2-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]phenyl]-phenylmethanone
CID 108751210
5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-3-carboxamide
CID 165097730

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The IUPAC name of 1-[3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (CID 158046639) is 1-[3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone.
What is the SMILES notation for 1-[3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The canonical SMILES for 1-[3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone is O=C(Cc1cc(F)c(F)c(F)c1)N1CCc2noc(-c3ccc(F)cc3F)c2C1.
What is the InChIKey of 1-[3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The InChIKey is FIZKQHWELJFNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5N2O2/c21-11-1-2-12(14(22)8-11)20-13-9-27(4-3-17(13)26-29-20)18(28)7-10-5-15(23)19(25)16(24)6-10/h1-2,5-6,8H,3-4,7,9H2.
What are the key properties of 1-[3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
1-[3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone has a molecular weight of 408.33 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone is sourced from PubChem (CID 158046639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).