methyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetate

C21H17Cl2F3N2O4 — CID 66784989

IUPACmethyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C21H17Cl2F3N2O4/c1-11-5-12(3-4-16(11)19(30)27-10-18(29)31-2)17-9-20(32-28-17,21(24,25)26)13-6-14(22)8-15(23)7-13/h3-8H,9-10H2,1-2H3,(H,27,30)
InChIKeyGAFRSMQTRGUOKR-UHFFFAOYSA-N
MW489.28 g/mol
LogP4.79
Rot. Bonds5

About methyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetate

methyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetate (PubChem CID 66784989) has the molecular formula C21H17Cl2F3N2O4 and a molecular weight of 489.28 g/mol. Its IUPAC name is methyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetate
PubChem CID66784989
Molecular FormulaC21H17Cl2F3N2O4
Molecular Weight489.28 g/mol
Exact Mass488.05
IUPAC Namemethyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C21H17Cl2F3N2O4/c1-11-5-12(3-4-16(11)19(30)27-10-18(29)31-2)17-9-20(32-28-17,21(24,25)26)13-6-14(22)8-15(23)7-13/h3-8H,9-10H2,1-2H3,(H,27,30)
InChIKeyGAFRSMQTRGUOKR-UHFFFAOYSA-N
XLogP4.79
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.28
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetate (CID 66784989) is methyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of methyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetate?
The InChIKey is GAFRSMQTRGUOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N2O4/c1-11-5-12(3-4-16(11)19(30)27-10-18(29)31-2)17-9-20(32-28-17,21(24,25)26)13-6-14(22)8-15(23)7-13/h3-8H,9-10H2,1-2H3,(H,27,30).
What are the key properties of methyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetate?
methyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetate has a molecular weight of 489.28 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetate is sourced from PubChem (CID 66784989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).