N-ethyl-N'-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide

C22H21Cl3FN3O3 — CID 58468252

IUPACN-ethyl-N'-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide
SMILESCCNC(=O)CC(=O)NCc1cc(C2=NOC(C)(c3cc(Cl)c(Cl)c(Cl)c3)C2)ccc1F
InChIInChI=1S/C22H21Cl3FN3O3/c1-3-27-19(30)9-20(31)28-11-13-6-12(4-5-17(13)26)18-10-22(2,32-29-18)14-7-15(23)21(25)16(24)8-14/h4-8H,3,9-11H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyZOVWJWILUFTXQU-UHFFFAOYSA-N
MW500.79 g/mol
LogP4.97
Rot. Bonds7

About N-ethyl-N'-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide

N-ethyl-N'-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide (PubChem CID 58468252) has the molecular formula C22H21Cl3FN3O3 and a molecular weight of 500.79 g/mol. Its IUPAC name is N-ethyl-N'-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide.

Molecular Properties

Compound NameN-ethyl-N'-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide
PubChem CID58468252
Molecular FormulaC22H21Cl3FN3O3
Molecular Weight500.79 g/mol
Exact Mass499.06
IUPAC NameN-ethyl-N'-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide
SMILESCCNC(=O)CC(=O)NCc1cc(C2=NOC(C)(c3cc(Cl)c(Cl)c(Cl)c3)C2)ccc1F
InChIInChI=1S/C22H21Cl3FN3O3/c1-3-27-19(30)9-20(31)28-11-13-6-12(4-5-17(13)26)18-10-22(2,32-29-18)14-7-15(23)21(25)16(24)8-14/h4-8H,3,9-11H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyZOVWJWILUFTXQU-UHFFFAOYSA-N
XLogP4.97
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.79
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide?
The IUPAC name of N-ethyl-N'-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide (CID 58468252) is N-ethyl-N'-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide.
What is the SMILES notation for N-ethyl-N'-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide?
The canonical SMILES for N-ethyl-N'-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide is CCNC(=O)CC(=O)NCc1cc(C2=NOC(C)(c3cc(Cl)c(Cl)c(Cl)c3)C2)ccc1F.
What is the InChIKey of N-ethyl-N'-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide?
The InChIKey is ZOVWJWILUFTXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3FN3O3/c1-3-27-19(30)9-20(31)28-11-13-6-12(4-5-17(13)26)18-10-22(2,32-29-18)14-7-15(23)21(25)16(24)8-14/h4-8H,3,9-11H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of N-ethyl-N'-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide?
N-ethyl-N'-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide has a molecular weight of 500.79 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide is sourced from PubChem (CID 58468252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).