4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-thiophen-2-yl-1,2-oxazol-4-yl]methylamino]benzoic acid

C22H14ClF3N2O3S — CID 154649070

IUPAC4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-thiophen-2-yl-1,2-oxazol-4-yl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cccs2)cc1
InChIInChI=1S/C22H14ClF3N2O3S/c23-16-4-1-3-15(22(24,25)26)18(16)19-14(20(31-28-19)17-5-2-10-32-17)11-27-13-8-6-12(7-9-13)21(29)30/h1-10,27H,11H2,(H,29,30)
InChIKeyOYQVVGFWCTZBLC-UHFFFAOYSA-N
MW478.88 g/mol
LogP7.05
Rot. Bonds6

About 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-thiophen-2-yl-1,2-oxazol-4-yl]methylamino]benzoic acid

4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-thiophen-2-yl-1,2-oxazol-4-yl]methylamino]benzoic acid (PubChem CID 154649070) has the molecular formula C22H14ClF3N2O3S and a molecular weight of 478.88 g/mol. Its IUPAC name is 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-thiophen-2-yl-1,2-oxazol-4-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-thiophen-2-yl-1,2-oxazol-4-yl]methylamino]benzoic acid
PubChem CID154649070
Molecular FormulaC22H14ClF3N2O3S
Molecular Weight478.88 g/mol
Exact Mass478.04
IUPAC Name4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-thiophen-2-yl-1,2-oxazol-4-yl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cccs2)cc1
InChIInChI=1S/C22H14ClF3N2O3S/c23-16-4-1-3-15(22(24,25)26)18(16)19-14(20(31-28-19)17-5-2-10-32-17)11-27-13-8-6-12(7-9-13)21(29)30/h1-10,27H,11H2,(H,29,30)
InChIKeyOYQVVGFWCTZBLC-UHFFFAOYSA-N
XLogP7.05
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.88
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-thiophen-2-yl-1,2-oxazol-4-yl]methylamino]benzoic acid?
The IUPAC name of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-thiophen-2-yl-1,2-oxazol-4-yl]methylamino]benzoic acid (CID 154649070) is 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-thiophen-2-yl-1,2-oxazol-4-yl]methylamino]benzoic acid.
What is the SMILES notation for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-thiophen-2-yl-1,2-oxazol-4-yl]methylamino]benzoic acid?
The canonical SMILES for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-thiophen-2-yl-1,2-oxazol-4-yl]methylamino]benzoic acid is O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cccs2)cc1.
What is the InChIKey of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-thiophen-2-yl-1,2-oxazol-4-yl]methylamino]benzoic acid?
The InChIKey is OYQVVGFWCTZBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N2O3S/c23-16-4-1-3-15(22(24,25)26)18(16)19-14(20(31-28-19)17-5-2-10-32-17)11-27-13-8-6-12(7-9-13)21(29)30/h1-10,27H,11H2,(H,29,30).
What are the key properties of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-thiophen-2-yl-1,2-oxazol-4-yl]methylamino]benzoic acid?
4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-thiophen-2-yl-1,2-oxazol-4-yl]methylamino]benzoic acid has a molecular weight of 478.88 g/mol, XLogP of 7.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-thiophen-2-yl-1,2-oxazol-4-yl]methylamino]benzoic acid is sourced from PubChem (CID 154649070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).