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

C24H16ClF3N2O3 — CID 154649067

IUPAC4-[[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1
InChIInChI=1S/C24H16ClF3N2O3/c25-18-8-4-7-17(24(26,27)28)19(18)20-21(22(33-30-20)15-5-2-1-3-6-15)29-13-14-9-11-16(12-10-14)23(31)32/h1-12,29H,13H2,(H,31,32)
InChIKeyDCHBNTMKXFYQGD-UHFFFAOYSA-N
MW472.85 g/mol
LogP6.99
Rot. Bonds6

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

4-[[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]amino]methyl]benzoic acid (PubChem CID 154649067) has the molecular formula C24H16ClF3N2O3 and a molecular weight of 472.85 g/mol. Its IUPAC name is 4-[[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]amino]methyl]benzoic acid
PubChem CID154649067
Molecular FormulaC24H16ClF3N2O3
Molecular Weight472.85 g/mol
Exact Mass472.08
IUPAC Name4-[[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1
InChIInChI=1S/C24H16ClF3N2O3/c25-18-8-4-7-17(24(26,27)28)19(18)20-21(22(33-30-20)15-5-2-1-3-6-15)29-13-14-9-11-16(12-10-14)23(31)32/h1-12,29H,13H2,(H,31,32)
InChIKeyDCHBNTMKXFYQGD-UHFFFAOYSA-N
XLogP6.99
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.85
LogP ≤ 56.99
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-phenyl-1,2-oxazol-4-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]amino]methyl]benzoic acid (CID 154649067) is 4-[[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1.
What is the InChIKey of 4-[[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]amino]methyl]benzoic acid?
The InChIKey is DCHBNTMKXFYQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N2O3/c25-18-8-4-7-17(24(26,27)28)19(18)20-21(22(33-30-20)15-5-2-1-3-6-15)29-13-14-9-11-16(12-10-14)23(31)32/h1-12,29H,13H2,(H,31,32).
What are the key properties of 4-[[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]amino]methyl]benzoic acid?
4-[[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]amino]methyl]benzoic acid has a molecular weight of 472.85 g/mol, XLogP of 6.99, 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-phenyl-1,2-oxazol-4-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 154649067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).