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

C25H16ClF3N2O4 — CID 155561084

IUPAC2-[4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1
InChIInChI=1S/C25H16ClF3N2O4/c26-18-8-4-7-17(25(27,28)29)20(18)22-21(23(35-31-22)15-5-2-1-3-6-15)24(34)30-16-11-9-14(10-12-16)13-19(32)33/h1-12H,13H2,(H,30,34)(H,32,33)
InChIKeyQHVJNXDWWWVMAJ-UHFFFAOYSA-N
MW500.86 g/mol
LogP6.56
Rot. Bonds6

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

2-[4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]phenyl]acetic acid (PubChem CID 155561084) has the molecular formula C25H16ClF3N2O4 and a molecular weight of 500.86 g/mol. Its IUPAC name is 2-[4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]phenyl]acetic acid
PubChem CID155561084
Molecular FormulaC25H16ClF3N2O4
Molecular Weight500.86 g/mol
Exact Mass500.08
IUPAC Name2-[4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1
InChIInChI=1S/C25H16ClF3N2O4/c26-18-8-4-7-17(25(27,28)29)20(18)22-21(23(35-31-22)15-5-2-1-3-6-15)24(34)30-16-11-9-14(10-12-16)13-19(32)33/h1-12H,13H2,(H,30,34)(H,32,33)
InChIKeyQHVJNXDWWWVMAJ-UHFFFAOYSA-N
XLogP6.56
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.86
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]phenyl]acetic acid (CID 155561084) is 2-[4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(NC(=O)c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1.
What is the InChIKey of 2-[4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]phenyl]acetic acid?
The InChIKey is QHVJNXDWWWVMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N2O4/c26-18-8-4-7-17(25(27,28)29)20(18)22-21(23(35-31-22)15-5-2-1-3-6-15)24(34)30-16-11-9-14(10-12-16)13-19(32)33/h1-12H,13H2,(H,30,34)(H,32,33).
What are the key properties of 2-[4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]phenyl]acetic acid?
2-[4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]phenyl]acetic acid has a molecular weight of 500.86 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 155561084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).