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

C23H22Cl2F3N3O3 — CID 52950738

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-ethyl-1,2-oxazolidin-4-yl)-2-methylbenzamide
SMILESCCN1CC(NC(=O)c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2C)CO1
InChIInChI=1S/C23H22Cl2F3N3O3/c1-3-31-11-18(12-33-31)29-21(32)19-5-4-14(6-13(19)2)20-10-22(34-30-20,23(26,27)28)15-7-16(24)9-17(25)8-15/h4-9,18H,3,10-12H2,1-2H3,(H,29,32)
InChIKeyNJAUFZZXLKSGFF-UHFFFAOYSA-N
MW516.35 g/mol
LogP5.25
Rot. Bonds5

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

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-ethyl-1,2-oxazolidin-4-yl)-2-methylbenzamide (PubChem CID 52950738) has the molecular formula C23H22Cl2F3N3O3 and a molecular weight of 516.35 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-ethyl-1,2-oxazolidin-4-yl)-2-methylbenzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-ethyl-1,2-oxazolidin-4-yl)-2-methylbenzamide
PubChem CID52950738
Molecular FormulaC23H22Cl2F3N3O3
Molecular Weight516.35 g/mol
Exact Mass515.10
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-ethyl-1,2-oxazolidin-4-yl)-2-methylbenzamide
SMILESCCN1CC(NC(=O)c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2C)CO1
InChIInChI=1S/C23H22Cl2F3N3O3/c1-3-31-11-18(12-33-31)29-21(32)19-5-4-14(6-13(19)2)20-10-22(34-30-20,23(26,27)28)15-7-16(24)9-17(25)8-15/h4-9,18H,3,10-12H2,1-2H3,(H,29,32)
InChIKeyNJAUFZZXLKSGFF-UHFFFAOYSA-N
XLogP5.25
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.35
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-ethyl-1,2-oxazolidin-4-yl)-2-methylbenzamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-ethyl-1,2-oxazolidin-4-yl)-2-methylbenzamide (CID 52950738) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-ethyl-1,2-oxazolidin-4-yl)-2-methylbenzamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-ethyl-1,2-oxazolidin-4-yl)-2-methylbenzamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-ethyl-1,2-oxazolidin-4-yl)-2-methylbenzamide is CCN1CC(NC(=O)c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2C)CO1.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-ethyl-1,2-oxazolidin-4-yl)-2-methylbenzamide?
The InChIKey is NJAUFZZXLKSGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F3N3O3/c1-3-31-11-18(12-33-31)29-21(32)19-5-4-14(6-13(19)2)20-10-22(34-30-20,23(26,27)28)15-7-16(24)9-17(25)8-15/h4-9,18H,3,10-12H2,1-2H3,(H,29,32).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-ethyl-1,2-oxazolidin-4-yl)-2-methylbenzamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-ethyl-1,2-oxazolidin-4-yl)-2-methylbenzamide has a molecular weight of 516.35 g/mol, XLogP of 5.25, 5 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]-N-(2-ethyl-1,2-oxazolidin-4-yl)-2-methylbenzamide is sourced from PubChem (CID 52950738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).