4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[(dimethylamino)methyl]benzoic acid

C20H17Cl2F3N2O3 — CID 67163972

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[(dimethylamino)methyl]benzoic acid
SMILESCN(C)Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)O
InChIInChI=1S/C20H17Cl2F3N2O3/c1-27(2)10-12-5-11(3-4-16(12)18(28)29)17-9-19(30-26-17,20(23,24)25)13-6-14(21)8-15(22)7-13/h3-8H,9-10H2,1-2H3,(H,28,29)
InChIKeyXQNACDXLLGNBLH-UHFFFAOYSA-N
MW461.27 g/mol
LogP5.34
Rot. Bonds5

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[(dimethylamino)methyl]benzoic acid

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[(dimethylamino)methyl]benzoic acid (PubChem CID 67163972) has the molecular formula C20H17Cl2F3N2O3 and a molecular weight of 461.27 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[(dimethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[(dimethylamino)methyl]benzoic acid
PubChem CID67163972
Molecular FormulaC20H17Cl2F3N2O3
Molecular Weight461.27 g/mol
Exact Mass460.06
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[(dimethylamino)methyl]benzoic acid
SMILESCN(C)Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)O
InChIInChI=1S/C20H17Cl2F3N2O3/c1-27(2)10-12-5-11(3-4-16(12)18(28)29)17-9-19(30-26-17,20(23,24)25)13-6-14(21)8-15(22)7-13/h3-8H,9-10H2,1-2H3,(H,28,29)
InChIKeyXQNACDXLLGNBLH-UHFFFAOYSA-N
XLogP5.34
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.27
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]-2-[(dimethylamino)methyl]benzoic acid?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[(dimethylamino)methyl]benzoic acid (CID 67163972) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[(dimethylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[(dimethylamino)methyl]benzoic acid?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[(dimethylamino)methyl]benzoic acid is CN(C)Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)O.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[(dimethylamino)methyl]benzoic acid?
The InChIKey is XQNACDXLLGNBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3N2O3/c1-27(2)10-12-5-11(3-4-16(12)18(28)29)17-9-19(30-26-17,20(23,24)25)13-6-14(21)8-15(22)7-13/h3-8H,9-10H2,1-2H3,(H,28,29).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[(dimethylamino)methyl]benzoic acid?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[(dimethylamino)methyl]benzoic acid has a molecular weight of 461.27 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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]-2-[(dimethylamino)methyl]benzoic acid is sourced from PubChem (CID 67163972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).