4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide

C22H17Cl2F6N3O3 — CID 91379496

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1C(=O)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-8,33H,9-10H2,1H3,(H,31,35)(H,32,34)
InChIKeyXTDIJFBTEDVWBJ-UHFFFAOYSA-N
MW556.29 g/mol
LogP5.04
Rot. Bonds6

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide (PubChem CID 91379496) has the molecular formula C22H17Cl2F6N3O3 and a molecular weight of 556.29 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
PubChem CID91379496
Molecular FormulaC22H17Cl2F6N3O3
Molecular Weight556.29 g/mol
Exact Mass555.06
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1C(=O)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-8,33H,9-10H2,1H3,(H,31,35)(H,32,34)
InChIKeyXTDIJFBTEDVWBJ-UHFFFAOYSA-N
XLogP5.04
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.29
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 91583660
N-(5-chloro-2-pyridinyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 90862528
1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-one
CID 91453524
2-[[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-(hydroxyamino)methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 91342513
4-[5-(3,5-dichlorophenyl)-5-methyl-2H-1,2-oxazol-3-yl]-2-methyl-N-(5,5,5-trifluoro-2-oxopentyl)benzamide
CID 157351133
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-hydroxy-N',2-dimethylbenzenecarboximidamide
CID 91422167
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-(2-methyl-3-oxo-1,2-oxazolidin-4-yl)benzamide
CID 123629509
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide
CID 123746720
N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2,4-difluorophenyl)-2-methylbenzamide
CID 91149497
4-[5-(3,5-dichlorophenyl)-4-methylsulfanyl-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 91205332
5-(3,5-dichlorophenyl)-3-(3-iodo-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 91546984
N-(2-cyclobutyl-3-oxo-1,2-oxazolidin-4-yl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 123804618

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide (CID 91379496) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide is Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1C(=O)NCC(=O)NCC(F)(F)F.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
The InChIKey is XTDIJFBTEDVWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-8,33H,9-10H2,1H3,(H,31,35)(H,32,34).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide has a molecular weight of 556.29 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide is sourced from PubChem (CID 91379496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).