2-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid

C22H15F3N4O6 — CID 67457557

IUPAC2-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C(O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1
InChIInChI=1S/C22H15F3N4O6/c23-22(24,25)15-16(11-4-2-1-3-5-11)28-34-18(15)21-27-19(29-35-21)13-8-6-12(7-9-13)17(32)20(33)26-10-14(30)31/h1-9,17,32H,10H2,(H,26,33)(H,30,31)
InChIKeyRUTWJDCREJNGJW-UHFFFAOYSA-N
MW488.38 g/mol
LogP3.31
Rot. Bonds7

About 2-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid

2-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid (PubChem CID 67457557) has the molecular formula C22H15F3N4O6 and a molecular weight of 488.38 g/mol. Its IUPAC name is 2-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid
PubChem CID67457557
Molecular FormulaC22H15F3N4O6
Molecular Weight488.38 g/mol
Exact Mass488.09
IUPAC Name2-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C(O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1
InChIInChI=1S/C22H15F3N4O6/c23-22(24,25)15-16(11-4-2-1-3-5-11)28-34-18(15)21-27-19(29-35-21)13-8-6-12(7-9-13)17(32)20(33)26-10-14(30)31/h1-9,17,32H,10H2,(H,26,33)(H,30,31)
InChIKeyRUTWJDCREJNGJW-UHFFFAOYSA-N
XLogP3.31
TPSA151.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-ethyl-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 53496729
(2R)-N-(2-aminoethyl)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 67454092
N-(2-acetamidoethyl)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 53495670
2-hydroxy-N-(3-hydroxy-3-methylbutyl)-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 53496864
tert-butyl N-[2-[[(2R)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]ethyl]carbamate
CID 123831835
2-hydroxy-N-(2-methylsulfonylethyl)-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 53497285
2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 67458957
N-(2-amino-2-oxoethyl)-2-hydroxy-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 53495942
N-tert-butyl-3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanamide
CID 53496220
2-hydroxy-N-(1,3-oxazol-5-ylmethyl)-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 53496601
2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 53496602
2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N-(2-pyrazin-2-ylethyl)acetamide
CID 67458538

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid (CID 67457557) is 2-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid is O=C(O)CNC(=O)C(O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid?
The InChIKey is RUTWJDCREJNGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O6/c23-22(24,25)15-16(11-4-2-1-3-5-11)28-34-18(15)21-27-19(29-35-21)13-8-6-12(7-9-13)17(32)20(33)26-10-14(30)31/h1-9,17,32H,10H2,(H,26,33)(H,30,31).
What are the key properties of 2-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid?
2-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid has a molecular weight of 488.38 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid is sourced from PubChem (CID 67457557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).