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

C22H19Cl2F4N3O3 — CID 25217140

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]-2-methylbenzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCCF
InChIInChI=1S/C22H19Cl2F4N3O3/c1-12-6-13(2-3-17(12)20(33)30-11-19(32)29-5-4-25)18-10-21(34-31-18,22(26,27)28)14-7-15(23)9-16(24)8-14/h2-3,6-9H,4-5,10-11H2,1H3,(H,29,32)(H,30,33)
InChIKeyHFFBTGLQYPGRME-UHFFFAOYSA-N
MW520.31 g/mol
LogP4.70
Rot. Bonds7

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

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]-2-methylbenzamide (PubChem CID 25217140) has the molecular formula C22H19Cl2F4N3O3 and a molecular weight of 520.31 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]-2-methylbenzamide
PubChem CID25217140
Molecular FormulaC22H19Cl2F4N3O3
Molecular Weight520.31 g/mol
Exact Mass519.07
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]-2-methylbenzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCCF
InChIInChI=1S/C22H19Cl2F4N3O3/c1-12-6-13(2-3-17(12)20(33)30-11-19(32)29-5-4-25)18-10-21(34-31-18,22(26,27)28)14-7-15(23)9-16(24)8-14/h2-3,6-9H,4-5,10-11H2,1H3,(H,29,32)(H,30,33)
InChIKeyHFFBTGLQYPGRME-UHFFFAOYSA-N
XLogP4.70
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.31
LogP ≤ 54.70
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-(2-fluoroethylamino)-2-oxoethyl]-2-methylbenzamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]-2-methylbenzamide (CID 25217140) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2-fluoroethylamino)-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-(2-fluoroethylamino)-2-oxoethyl]-2-methylbenzamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]-2-methylbenzamide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCCF.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]-2-methylbenzamide?
The InChIKey is HFFBTGLQYPGRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F4N3O3/c1-12-6-13(2-3-17(12)20(33)30-11-19(32)29-5-4-25)18-10-21(34-31-18,22(26,27)28)14-7-15(23)9-16(24)8-14/h2-3,6-9H,4-5,10-11H2,1H3,(H,29,32)(H,30,33).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]-2-methylbenzamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]-2-methylbenzamide has a molecular weight of 520.31 g/mol, XLogP of 4.70, 7 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-(2-fluoroethylamino)-2-oxoethyl]-2-methylbenzamide is sourced from PubChem (CID 25217140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).