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

C18H12Cl3F3N2O3 — CID 164873436

IUPAC2-chloro-5-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-methylamino]benzoic acid
SMILESCN(C1=NOC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)C1)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C18H12Cl3F3N2O3/c1-26(12-2-3-14(21)13(7-12)16(27)28)15-8-17(29-25-15,18(22,23)24)9-4-10(19)6-11(20)5-9/h2-7H,8H2,1H3,(H,27,28)
InChIKeyZEDXAJNUVDREIO-UHFFFAOYSA-N
MW467.66 g/mol
LogP5.97
Rot. Bonds3

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

2-chloro-5-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-methylamino]benzoic acid (PubChem CID 164873436) has the molecular formula C18H12Cl3F3N2O3 and a molecular weight of 467.66 g/mol. Its IUPAC name is 2-chloro-5-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-methylamino]benzoic acid
PubChem CID164873436
Molecular FormulaC18H12Cl3F3N2O3
Molecular Weight467.66 g/mol
Exact Mass465.99
IUPAC Name2-chloro-5-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-methylamino]benzoic acid
SMILESCN(C1=NOC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)C1)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C18H12Cl3F3N2O3/c1-26(12-2-3-14(21)13(7-12)16(27)28)15-8-17(29-25-15,18(22,23)24)9-4-10(19)6-11(20)5-9/h2-7H,8H2,1H3,(H,27,28)
InChIKeyZEDXAJNUVDREIO-UHFFFAOYSA-N
XLogP5.97
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-methylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-methylamino]benzoic acid (CID 164873436) is 2-chloro-5-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-methylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-methylamino]benzoic acid is CN(C1=NOC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)C1)c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-methylamino]benzoic acid?
The InChIKey is ZEDXAJNUVDREIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl3F3N2O3/c1-26(12-2-3-14(21)13(7-12)16(27)28)15-8-17(29-25-15,18(22,23)24)9-4-10(19)6-11(20)5-9/h2-7H,8H2,1H3,(H,27,28).
What are the key properties of 2-chloro-5-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-methylamino]benzoic acid?
2-chloro-5-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-methylamino]benzoic acid has a molecular weight of 467.66 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-methylamino]benzoic acid is sourced from PubChem (CID 164873436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).