5-(4-fluorophenyl)-2-oxo-4-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid

C20H16F5NO4 — CID 22261626

IUPAC5-(4-fluorophenyl)-2-oxo-4-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid
SMILESO=C(O)N1C(=O)OC(c2ccc(F)cc2)C1Cc1cccc(CC(F)(F)C(F)F)c1
InChIInChI=1S/C20H16F5NO4/c21-14-6-4-13(5-7-14)16-15(26(18(27)28)19(29)30-16)9-11-2-1-3-12(8-11)10-20(24,25)17(22)23/h1-8,15-17H,9-10H2,(H,27,28)
InChIKeyAMHHSBAVIKVFCR-UHFFFAOYSA-N
MW429.34 g/mol
LogP5.05
Rot. Bonds6

About 5-(4-fluorophenyl)-2-oxo-4-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid

5-(4-fluorophenyl)-2-oxo-4-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid (PubChem CID 22261626) has the molecular formula C20H16F5NO4 and a molecular weight of 429.34 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-oxo-4-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-oxo-4-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid
PubChem CID22261626
Molecular FormulaC20H16F5NO4
Molecular Weight429.34 g/mol
Exact Mass429.10
IUPAC Name5-(4-fluorophenyl)-2-oxo-4-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid
SMILESO=C(O)N1C(=O)OC(c2ccc(F)cc2)C1Cc1cccc(CC(F)(F)C(F)F)c1
InChIInChI=1S/C20H16F5NO4/c21-14-6-4-13(5-7-14)16-15(26(18(27)28)19(29)30-16)9-11-2-1-3-12(8-11)10-20(24,25)17(22)23/h1-8,15-17H,9-10H2,(H,27,28)
InChIKeyAMHHSBAVIKVFCR-UHFFFAOYSA-N
XLogP5.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.34
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3S,4R)-4-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456700
(3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidine-1-carbaldehyde
CID 44444629
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-phenylpyrrolidin-1-yl)ethanone
CID 44444631
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)ethanone
CID 44444634
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)propan-1-one
CID 44444637
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)-2-methylpropan-1-one
CID 44444638
(6R,7S,7aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 44456522
(6R,7S,7aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-phenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 44456524
(6S,7R,7aR)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 44456580
tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate
CID 44456703
(6S,7R,7aS)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 44456865
1-((2R,3S,4R)-4-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl)ethanone
CID 46881600

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-oxo-4-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of 5-(4-fluorophenyl)-2-oxo-4-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid (CID 22261626) is 5-(4-fluorophenyl)-2-oxo-4-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for 5-(4-fluorophenyl)-2-oxo-4-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for 5-(4-fluorophenyl)-2-oxo-4-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid is O=C(O)N1C(=O)OC(c2ccc(F)cc2)C1Cc1cccc(CC(F)(F)C(F)F)c1.
What is the InChIKey of 5-(4-fluorophenyl)-2-oxo-4-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is AMHHSBAVIKVFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5NO4/c21-14-6-4-13(5-7-14)16-15(26(18(27)28)19(29)30-16)9-11-2-1-3-12(8-11)10-20(24,25)17(22)23/h1-8,15-17H,9-10H2,(H,27,28).
What are the key properties of 5-(4-fluorophenyl)-2-oxo-4-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid?
5-(4-fluorophenyl)-2-oxo-4-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 429.34 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-oxo-4-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 22261626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).