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

C21H16Cl2F6N2O2 — CID 46916472

IUPAC4-[5-(3,5-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2C)ccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C21H16Cl2F6N2O2/c1-10-5-12(3-4-16(10)18(32)30-9-19(24,25)26)17-11(2)20(33-31-17,21(27,28)29)13-6-14(22)8-15(23)7-13/h3-8,11H,9H2,1-2H3,(H,30,32)
InChIKeyUGNUDXXGOAIENH-UHFFFAOYSA-N
MW513.27 g/mol
LogP6.42
Rot. Bonds4

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

4-[5-(3,5-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 46916472) has the molecular formula C21H16Cl2F6N2O2 and a molecular weight of 513.27 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID46916472
Molecular FormulaC21H16Cl2F6N2O2
Molecular Weight513.27 g/mol
Exact Mass512.05
IUPAC Name4-[5-(3,5-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2C)ccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C21H16Cl2F6N2O2/c1-10-5-12(3-4-16(10)18(32)30-9-19(24,25)26)17-11(2)20(33-31-17,21(27,28)29)13-6-14(22)8-15(23)7-13/h3-8,11H,9H2,1-2H3,(H,30,32)
InChIKeyUGNUDXXGOAIENH-UHFFFAOYSA-N
XLogP6.42
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.27
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide (CID 46916472) is 4-[5-(3,5-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2C)ccc1C(=O)NCC(F)(F)F.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is UGNUDXXGOAIENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F6N2O2/c1-10-5-12(3-4-16(10)18(32)30-9-19(24,25)26)17-11(2)20(33-31-17,21(27,28)29)13-6-14(22)8-15(23)7-13/h3-8,11H,9H2,1-2H3,(H,30,32).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
4-[5-(3,5-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 513.27 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 46916472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).