4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(ethylamino)-2-oxoethyl]-2-methylbenzamide

C22H20Cl2F3N3O3 — CID 25144457

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(ethylamino)-2-oxoethyl]-2-methylbenzamide
SMILESCCNC(=O)CNC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C22H20Cl2F3N3O3/c1-3-28-19(31)11-29-20(32)17-5-4-13(6-12(17)2)18-10-21(33-30-18,22(25,26)27)14-7-15(23)9-16(24)8-14/h4-9H,3,10-11H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyZJJZVFYCXHWSOI-UHFFFAOYSA-N
MW502.32 g/mol
LogP4.75
Rot. Bonds6

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(ethylamino)-2-oxoethyl]-2-methylbenzamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(ethylamino)-2-oxoethyl]-2-methylbenzamide (PubChem CID 25144457) has the molecular formula C22H20Cl2F3N3O3 and a molecular weight of 502.32 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(ethylamino)-2-oxoethyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(ethylamino)-2-oxoethyl]-2-methylbenzamide
PubChem CID25144457
Molecular FormulaC22H20Cl2F3N3O3
Molecular Weight502.32 g/mol
Exact Mass501.08
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(ethylamino)-2-oxoethyl]-2-methylbenzamide
SMILESCCNC(=O)CNC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C22H20Cl2F3N3O3/c1-3-28-19(31)11-29-20(32)17-5-4-13(6-12(17)2)18-10-21(33-30-18,22(25,26)27)14-7-15(23)9-16(24)8-14/h4-9H,3,10-11H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyZJJZVFYCXHWSOI-UHFFFAOYSA-N
XLogP4.75
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.32
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(ethylamino)-2-oxoethyl]-2-methylbenzamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(ethylamino)-2-oxoethyl]-2-methylbenzamide (CID 25144457) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(ethylamino)-2-oxoethyl]-2-methylbenzamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(ethylamino)-2-oxoethyl]-2-methylbenzamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(ethylamino)-2-oxoethyl]-2-methylbenzamide is CCNC(=O)CNC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(ethylamino)-2-oxoethyl]-2-methylbenzamide?
The InChIKey is ZJJZVFYCXHWSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F3N3O3/c1-3-28-19(31)11-29-20(32)17-5-4-13(6-12(17)2)18-10-21(33-30-18,22(25,26)27)14-7-15(23)9-16(24)8-14/h4-9H,3,10-11H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(ethylamino)-2-oxoethyl]-2-methylbenzamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(ethylamino)-2-oxoethyl]-2-methylbenzamide has a molecular weight of 502.32 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(ethylamino)-2-oxoethyl]-2-methylbenzamide is sourced from PubChem (CID 25144457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).