2-[4-[4-[3-methyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid

C28H23F3N2O5 — CID 46239695

IUPAC2-[4-[4-[3-methyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
SMILESCc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C28H23F3N2O5/c1-16-25(32-27(36)37-17(2)22-5-3-4-6-23(22)28(29,30)31)26(38-33-16)21-13-11-20(12-14-21)19-9-7-18(8-10-19)15-24(34)35/h3-14,17H,15H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyKLPSKQJHAFYOFX-UHFFFAOYSA-N
MW524.50 g/mol
LogP7.27
Rot. Bonds7

About 2-[4-[4-[3-methyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid

2-[4-[4-[3-methyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid (PubChem CID 46239695) has the molecular formula C28H23F3N2O5 and a molecular weight of 524.50 g/mol. Its IUPAC name is 2-[4-[4-[3-methyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[3-methyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
PubChem CID46239695
Molecular FormulaC28H23F3N2O5
Molecular Weight524.50 g/mol
Exact Mass524.16
IUPAC Name2-[4-[4-[3-methyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
SMILESCc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C28H23F3N2O5/c1-16-25(32-27(36)37-17(2)22-5-3-4-6-23(22)28(29,30)31)26(38-33-16)21-13-11-20(12-14-21)19-9-7-18(8-10-19)15-24(34)35/h3-14,17H,15H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyKLPSKQJHAFYOFX-UHFFFAOYSA-N
XLogP7.27
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-methyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[3-methyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid (CID 46239695) is 2-[4-[4-[3-methyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[3-methyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[3-methyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid is Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-[4-[3-methyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
The InChIKey is KLPSKQJHAFYOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O5/c1-16-25(32-27(36)37-17(2)22-5-3-4-6-23(22)28(29,30)31)26(38-33-16)21-13-11-20(12-14-21)19-9-7-18(8-10-19)15-24(34)35/h3-14,17H,15H2,1-2H3,(H,32,36)(H,34,35).
What are the key properties of 2-[4-[4-[3-methyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
2-[4-[4-[3-methyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid has a molecular weight of 524.50 g/mol, XLogP of 7.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-methyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 46239695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).