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

C26H17Cl2F5N2O3 — CID 91149497

IUPACN-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2,4-difluorophenyl)-2-methylbenzamide
SMILESCC(=O)N(C(=O)c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1C)c1ccc(F)cc1F
InChIInChI=1S/C26H17Cl2F5N2O3/c1-13-7-15(3-5-20(13)24(37)35(14(2)36)23-6-4-19(29)11-21(23)30)22-12-25(38-34-22,26(31,32)33)16-8-17(27)10-18(28)9-16/h3-12,34H,1-2H3
InChIKeyHOWAHTUNSDHVED-UHFFFAOYSA-N
MW571.33 g/mol
LogP7.11
Rot. Bonds4

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

N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2,4-difluorophenyl)-2-methylbenzamide (PubChem CID 91149497) has the molecular formula C26H17Cl2F5N2O3 and a molecular weight of 571.33 g/mol. Its IUPAC name is N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2,4-difluorophenyl)-2-methylbenzamide.

Molecular Properties

Compound NameN-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2,4-difluorophenyl)-2-methylbenzamide
PubChem CID91149497
Molecular FormulaC26H17Cl2F5N2O3
Molecular Weight571.33 g/mol
Exact Mass570.05
IUPAC NameN-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2,4-difluorophenyl)-2-methylbenzamide
SMILESCC(=O)N(C(=O)c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1C)c1ccc(F)cc1F
InChIInChI=1S/C26H17Cl2F5N2O3/c1-13-7-15(3-5-20(13)24(37)35(14(2)36)23-6-4-19(29)11-21(23)30)22-12-25(38-34-22,26(31,32)33)16-8-17(27)10-18(28)9-16/h3-12,34H,1-2H3
InChIKeyHOWAHTUNSDHVED-UHFFFAOYSA-N
XLogP7.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.33
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-hydroxy-N',2-dimethylbenzenecarboximidamide
CID 91422167
3-(3-chloro-4-fluorophenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 91168948
5-(3,5-dichlorophenyl)-3-(3-iodo-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 91546984
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-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]acetamide
CID 123575198
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
1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-1-methylhydrazine
CID 123861772
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
tert-butyl 4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 123614261

Frequently Asked Questions

What is the IUPAC name of N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2,4-difluorophenyl)-2-methylbenzamide?
The IUPAC name of N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2,4-difluorophenyl)-2-methylbenzamide (CID 91149497) is N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2,4-difluorophenyl)-2-methylbenzamide.
What is the SMILES notation for N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2,4-difluorophenyl)-2-methylbenzamide?
The canonical SMILES for N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2,4-difluorophenyl)-2-methylbenzamide is CC(=O)N(C(=O)c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1C)c1ccc(F)cc1F.
What is the InChIKey of N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2,4-difluorophenyl)-2-methylbenzamide?
The InChIKey is HOWAHTUNSDHVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2F5N2O3/c1-13-7-15(3-5-20(13)24(37)35(14(2)36)23-6-4-19(29)11-21(23)30)22-12-25(38-34-22,26(31,32)33)16-8-17(27)10-18(28)9-16/h3-12,34H,1-2H3.
What are the key properties of N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2,4-difluorophenyl)-2-methylbenzamide?
N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2,4-difluorophenyl)-2-methylbenzamide has a molecular weight of 571.33 g/mol, XLogP of 7.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2,4-difluorophenyl)-2-methylbenzamide is sourced from PubChem (CID 91149497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).