2-ethyl-4-[[(1S)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]amino]-1,2-oxazolidin-3-one;2,2,2-trifluoroacetic acid

C18H20F4N4O4 — CID 167903893

IUPAC2-ethyl-4-[[(1S)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]amino]-1,2-oxazolidin-3-one;2,2,2-trifluoroacetic acid
SMILESCCN1OCC(N[C@@H](C)c2ccc(-n3cccn3)c(F)c2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN4O2.C2HF3O2/c1-3-21-16(22)14(10-23-21)19-11(2)12-5-6-15(13(17)9-12)20-8-4-7-18-20;3-2(4,5)1(6)7/h4-9,11,14,19H,3,10H2,1-2H3;(H,6,7)/t11-,14?;/m0./s1
InChIKeyJJVCSRMLLIEGMR-ZWUXEHSLSA-N
MW432.37 g/mol
LogP2.46
Rot. Bonds5

About 2-ethyl-4-[[(1S)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]amino]-1,2-oxazolidin-3-one;2,2,2-trifluoroacetic acid

2-ethyl-4-[[(1S)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]amino]-1,2-oxazolidin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 167903893) has the molecular formula C18H20F4N4O4 and a molecular weight of 432.37 g/mol. Its IUPAC name is 2-ethyl-4-[[(1S)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]amino]-1,2-oxazolidin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethyl-4-[[(1S)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]amino]-1,2-oxazolidin-3-one;2,2,2-trifluoroacetic acid
PubChem CID167903893
Molecular FormulaC18H20F4N4O4
Molecular Weight432.37 g/mol
Exact Mass432.14
IUPAC Name2-ethyl-4-[[(1S)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]amino]-1,2-oxazolidin-3-one;2,2,2-trifluoroacetic acid
SMILESCCN1OCC(N[C@@H](C)c2ccc(-n3cccn3)c(F)c2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN4O2.C2HF3O2/c1-3-21-16(22)14(10-23-21)19-11(2)12-5-6-15(13(17)9-12)20-8-4-7-18-20;3-2(4,5)1(6)7/h4-9,11,14,19H,3,10H2,1-2H3;(H,6,7)/t11-,14?;/m0./s1
InChIKeyJJVCSRMLLIEGMR-ZWUXEHSLSA-N
XLogP2.46
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[(1S)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]amino]-1,2-oxazolidin-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethyl-4-[[(1S)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]amino]-1,2-oxazolidin-3-one;2,2,2-trifluoroacetic acid (CID 167903893) is 2-ethyl-4-[[(1S)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]amino]-1,2-oxazolidin-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethyl-4-[[(1S)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]amino]-1,2-oxazolidin-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethyl-4-[[(1S)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]amino]-1,2-oxazolidin-3-one;2,2,2-trifluoroacetic acid is CCN1OCC(N[C@@H](C)c2ccc(-n3cccn3)c(F)c2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethyl-4-[[(1S)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]amino]-1,2-oxazolidin-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is JJVCSRMLLIEGMR-ZWUXEHSLSA-N. The full InChI is InChI=1S/C16H19FN4O2.C2HF3O2/c1-3-21-16(22)14(10-23-21)19-11(2)12-5-6-15(13(17)9-12)20-8-4-7-18-20;3-2(4,5)1(6)7/h4-9,11,14,19H,3,10H2,1-2H3;(H,6,7)/t11-,14?;/m0./s1.
What are the key properties of 2-ethyl-4-[[(1S)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]amino]-1,2-oxazolidin-3-one;2,2,2-trifluoroacetic acid?
2-ethyl-4-[[(1S)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]amino]-1,2-oxazolidin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 432.37 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[(1S)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]amino]-1,2-oxazolidin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167903893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).