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

C20H15Cl2F3N2O4 — CID 23159805

IUPAC2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetic acid
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)O
InChIInChI=1S/C20H15Cl2F3N2O4/c1-10-4-11(2-3-15(10)18(30)26-9-17(28)29)16-8-19(31-27-16,20(23,24)25)12-5-13(21)7-14(22)6-12/h2-7H,8-9H2,1H3,(H,26,30)(H,28,29)
InChIKeyFLSLJCITJHGBRN-UHFFFAOYSA-N
MW475.25 g/mol
LogP4.70
Rot. Bonds5

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

2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetic acid (PubChem CID 23159805) has the molecular formula C20H15Cl2F3N2O4 and a molecular weight of 475.25 g/mol. Its IUPAC name is 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetic acid
PubChem CID23159805
Molecular FormulaC20H15Cl2F3N2O4
Molecular Weight475.25 g/mol
Exact Mass474.04
IUPAC Name2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetic acid
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)O
InChIInChI=1S/C20H15Cl2F3N2O4/c1-10-4-11(2-3-15(10)18(30)26-9-17(28)29)16-8-19(31-27-16,20(23,24)25)12-5-13(21)7-14(22)6-12/h2-7H,8-9H2,1H3,(H,26,30)(H,28,29)
InChIKeyFLSLJCITJHGBRN-UHFFFAOYSA-N
XLogP4.70
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.25
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetic acid with MolForge

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Related Compounds

Afoxolaner
CID 25154249
Fluralaner
CID 25144319
Esafoxolaner
CID 76961292
4-(5-(3,5-Dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-N-((1-hydroxy-3,3-dimethyl-1,3-dihydrobenzo[c][1,2]oxaborol-5-yl)methyl)-2-methylbenzamide
CID 71575882
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide
CID 87323565
Fluxametamide
CID 137159471
4-[5-(3,5-Dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)isoxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzoic acid amide
CID 53355387
Fluralaner, (S)-
CID 54671401
Afoxolaner, (R)-
CID 71301235
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(methoxyamino)methylidene]-2-methylbenzamide
CID 136412260
4-[(5R)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-2-methylbenzamide
CID 129011775
4-[5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzoic acid amide
CID 11340696

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetic acid (CID 23159805) is 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetic acid is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetic acid?
The InChIKey is FLSLJCITJHGBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N2O4/c1-10-4-11(2-3-15(10)18(30)26-9-17(28)29)16-8-19(31-27-16,20(23,24)25)12-5-13(21)7-14(22)6-12/h2-7H,8-9H2,1H3,(H,26,30)(H,28,29).
What are the key properties of 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetic acid?
2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetic acid has a molecular weight of 475.25 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetic acid is sourced from PubChem (CID 23159805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).