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

C28H18ClF3N2O3 — CID 154649071

IUPAC4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-naphthalen-1-yl-1,2-oxazol-4-yl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cccc3ccccc23)cc1
InChIInChI=1S/C28H18ClF3N2O3/c29-23-10-4-9-22(28(30,31)32)24(23)25-21(15-33-18-13-11-17(12-14-18)27(35)36)26(37-34-25)20-8-3-6-16-5-1-2-7-19(16)20/h1-14,33H,15H2,(H,35,36)
InChIKeyDMVADCNPPAGEPV-UHFFFAOYSA-N
MW522.91 g/mol
LogP8.14
Rot. Bonds6

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

4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-naphthalen-1-yl-1,2-oxazol-4-yl]methylamino]benzoic acid (PubChem CID 154649071) has the molecular formula C28H18ClF3N2O3 and a molecular weight of 522.91 g/mol. Its IUPAC name is 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-naphthalen-1-yl-1,2-oxazol-4-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-naphthalen-1-yl-1,2-oxazol-4-yl]methylamino]benzoic acid
PubChem CID154649071
Molecular FormulaC28H18ClF3N2O3
Molecular Weight522.91 g/mol
Exact Mass522.10
IUPAC Name4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-naphthalen-1-yl-1,2-oxazol-4-yl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cccc3ccccc23)cc1
InChIInChI=1S/C28H18ClF3N2O3/c29-23-10-4-9-22(28(30,31)32)24(23)25-21(15-33-18-13-11-17(12-14-18)27(35)36)26(37-34-25)20-8-3-6-16-5-1-2-7-19(16)20/h1-14,33H,15H2,(H,35,36)
InChIKeyDMVADCNPPAGEPV-UHFFFAOYSA-N
XLogP8.14
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.91
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-naphthalen-1-yl-1,2-oxazol-4-yl]methylamino]benzoic acid?
The IUPAC name of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-naphthalen-1-yl-1,2-oxazol-4-yl]methylamino]benzoic acid (CID 154649071) is 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-naphthalen-1-yl-1,2-oxazol-4-yl]methylamino]benzoic acid.
What is the SMILES notation for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-naphthalen-1-yl-1,2-oxazol-4-yl]methylamino]benzoic acid?
The canonical SMILES for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-naphthalen-1-yl-1,2-oxazol-4-yl]methylamino]benzoic acid is O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cccc3ccccc23)cc1.
What is the InChIKey of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-naphthalen-1-yl-1,2-oxazol-4-yl]methylamino]benzoic acid?
The InChIKey is DMVADCNPPAGEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF3N2O3/c29-23-10-4-9-22(28(30,31)32)24(23)25-21(15-33-18-13-11-17(12-14-18)27(35)36)26(37-34-25)20-8-3-6-16-5-1-2-7-19(16)20/h1-14,33H,15H2,(H,35,36).
What are the key properties of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-naphthalen-1-yl-1,2-oxazol-4-yl]methylamino]benzoic acid?
4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-naphthalen-1-yl-1,2-oxazol-4-yl]methylamino]benzoic acid has a molecular weight of 522.91 g/mol, XLogP of 8.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-naphthalen-1-yl-1,2-oxazol-4-yl]methylamino]benzoic acid is sourced from PubChem (CID 154649071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).