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

C21H17Cl2F3N2O4S — CID 53241200

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-oxooxathiolan-4-yl)benzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1COS(=O)C1
InChIInChI=1S/C21H17Cl2F3N2O4S/c1-11-4-12(2-3-17(11)19(29)27-16-9-31-33(30)10-16)18-8-20(32-28-18,21(24,25)26)13-5-14(22)7-15(23)6-13/h2-7,16H,8-10H2,1H3,(H,27,29)
InChIKeyBNJYNIQGKCRQES-UHFFFAOYSA-N
MW521.34 g/mol
LogP4.68
Rot. Bonds4

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

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-oxooxathiolan-4-yl)benzamide (PubChem CID 53241200) has the molecular formula C21H17Cl2F3N2O4S and a molecular weight of 521.34 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-oxooxathiolan-4-yl)benzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-oxooxathiolan-4-yl)benzamide
PubChem CID53241200
Molecular FormulaC21H17Cl2F3N2O4S
Molecular Weight521.34 g/mol
Exact Mass520.02
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-oxooxathiolan-4-yl)benzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1COS(=O)C1
InChIInChI=1S/C21H17Cl2F3N2O4S/c1-11-4-12(2-3-17(11)19(29)27-16-9-31-33(30)10-16)18-8-20(32-28-18,21(24,25)26)13-5-14(22)7-15(23)6-13/h2-7,16H,8-10H2,1H3,(H,27,29)
InChIKeyBNJYNIQGKCRQES-UHFFFAOYSA-N
XLogP4.68
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.34
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 53355387
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thian-3-yl)benzamide
CID 175263869
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-dihydroxythietan-3-yl)-2-methylbenzamide
CID 134588412
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[3-oxo-2-(2,2,2-trifluoroethyl)oxazinan-5-yl]benzamide
CID 123689308
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-hydroxy-1-methylpyrazolidin-4-yl)-2-methylbenzamide
CID 123257564
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 59563501
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;hydrochloride
CID 87260577
ethane;methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 143943224
2-methyl-N-(2-oxooxathiolan-4-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide
CID 155415888
N-(3-chloro-1,1,1-trifluoropropan-2-yl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 169004156
4-bromo-N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2,6-difluorobenzohydrazide
CID 163288343
4-[5-(4-bromo-3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 118219264

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-oxooxathiolan-4-yl)benzamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-oxooxathiolan-4-yl)benzamide (CID 53241200) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-oxooxathiolan-4-yl)benzamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-oxooxathiolan-4-yl)benzamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-oxooxathiolan-4-yl)benzamide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1COS(=O)C1.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-oxooxathiolan-4-yl)benzamide?
The InChIKey is BNJYNIQGKCRQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N2O4S/c1-11-4-12(2-3-17(11)19(29)27-16-9-31-33(30)10-16)18-8-20(32-28-18,21(24,25)26)13-5-14(22)7-15(23)6-13/h2-7,16H,8-10H2,1H3,(H,27,29).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-oxooxathiolan-4-yl)benzamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-oxooxathiolan-4-yl)benzamide has a molecular weight of 521.34 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2-methyl-N-(2-oxooxathiolan-4-yl)benzamide is sourced from PubChem (CID 53241200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).