3-(4-fluorophenyl)-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C21H19F4N3O3 — CID 46138196

IUPAC3-(4-fluorophenyl)-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(CCNC(=O)C1CC(c2ccc(F)cc2)=NO1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F4N3O3/c22-16-6-4-14(5-7-16)17-11-18(31-28-17)20(30)26-9-8-19(29)27-12-13-2-1-3-15(10-13)21(23,24)25/h1-7,10,18H,8-9,11-12H2,(H,26,30)(H,27,29)
InChIKeyWWTXVJODAHUWMJ-UHFFFAOYSA-N
MW437.39 g/mol
LogP3.16
Rot. Bonds7

About 3-(4-fluorophenyl)-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(4-fluorophenyl)-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 46138196) has the molecular formula C21H19F4N3O3 and a molecular weight of 437.39 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID46138196
Molecular FormulaC21H19F4N3O3
Molecular Weight437.39 g/mol
Exact Mass437.14
IUPAC Name3-(4-fluorophenyl)-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(CCNC(=O)C1CC(c2ccc(F)cc2)=NO1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F4N3O3/c22-16-6-4-14(5-7-16)17-11-18(31-28-17)20(30)26-9-8-19(29)27-12-13-2-1-3-15(10-13)21(23,24)25/h1-7,10,18H,8-9,11-12H2,(H,26,30)(H,27,29)
InChIKeyWWTXVJODAHUWMJ-UHFFFAOYSA-N
XLogP3.16
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 46138196) is 3-(4-fluorophenyl)-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(CCNC(=O)C1CC(c2ccc(F)cc2)=NO1)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is WWTXVJODAHUWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O3/c22-16-6-4-14(5-7-16)17-11-18(31-28-17)20(30)26-9-8-19(29)27-12-13-2-1-3-15(10-13)21(23,24)25/h1-7,10,18H,8-9,11-12H2,(H,26,30)(H,27,29).
What are the key properties of 3-(4-fluorophenyl)-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(4-fluorophenyl)-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 437.39 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 46138196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).