4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-2-fluorobenzoic acid

C24H13ClF4N2O4 — CID 155512000

IUPAC4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1F
InChIInChI=1S/C24H13ClF4N2O4/c25-16-8-4-7-15(24(27,28)29)18(16)20-19(21(35-31-20)12-5-2-1-3-6-12)22(32)30-13-9-10-14(23(33)34)17(26)11-13/h1-11H,(H,30,32)(H,33,34)
InChIKeyWDXZPHIWIHOUMB-UHFFFAOYSA-N
MW504.82 g/mol
LogP6.77
Rot. Bonds5

About 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-2-fluorobenzoic acid

4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-2-fluorobenzoic acid (PubChem CID 155512000) has the molecular formula C24H13ClF4N2O4 and a molecular weight of 504.82 g/mol. Its IUPAC name is 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-2-fluorobenzoic acid
PubChem CID155512000
Molecular FormulaC24H13ClF4N2O4
Molecular Weight504.82 g/mol
Exact Mass504.05
IUPAC Name4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1F
InChIInChI=1S/C24H13ClF4N2O4/c25-16-8-4-7-15(24(27,28)29)18(16)20-19(21(35-31-20)12-5-2-1-3-6-12)22(32)30-13-9-10-14(23(33)34)17(26)11-13/h1-11H,(H,30,32)(H,33,34)
InChIKeyWDXZPHIWIHOUMB-UHFFFAOYSA-N
XLogP6.77
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.82
LogP ≤ 56.77
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-oxazole-4-carbonyl]amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-2-fluorobenzoic acid (CID 155512000) is 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-2-fluorobenzoic acid is O=C(O)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1F.
What is the InChIKey of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-2-fluorobenzoic acid?
The InChIKey is WDXZPHIWIHOUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClF4N2O4/c25-16-8-4-7-15(24(27,28)29)18(16)20-19(21(35-31-20)12-5-2-1-3-6-12)22(32)30-13-9-10-14(23(33)34)17(26)11-13/h1-11H,(H,30,32)(H,33,34).
What are the key properties of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-2-fluorobenzoic acid?
4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-2-fluorobenzoic acid has a molecular weight of 504.82 g/mol, XLogP of 6.77, 5 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-oxazole-4-carbonyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 155512000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).