(2R)-2-[3-ethyl-4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetic acid

C22H17F3N4O4 — CID 123907664

IUPAC(2R)-2-[3-ethyl-4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetic acid
SMILESCCc1cc([C@@H](O)C(=O)O)ccc1-c1noc(-c2cnn(-c3ccccc3)c2C(F)(F)F)n1
InChIInChI=1S/C22H17F3N4O4/c1-2-12-10-13(17(30)21(31)32)8-9-15(12)19-27-20(33-28-19)16-11-26-29(18(16)22(23,24)25)14-6-4-3-5-7-14/h3-11,17,30H,2H2,1H3,(H,31,32)/t17-/m1/s1
InChIKeyCOFOVMFMFUZRAU-QGZVFWFLSA-N
MW458.40 g/mol
LogP4.29
Rot. Bonds6

About (2R)-2-[3-ethyl-4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetic acid

(2R)-2-[3-ethyl-4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetic acid (PubChem CID 123907664) has the molecular formula C22H17F3N4O4 and a molecular weight of 458.40 g/mol. Its IUPAC name is (2R)-2-[3-ethyl-4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2R)-2-[3-ethyl-4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetic acid
PubChem CID123907664
Molecular FormulaC22H17F3N4O4
Molecular Weight458.40 g/mol
Exact Mass458.12
IUPAC Name(2R)-2-[3-ethyl-4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetic acid
SMILESCCc1cc([C@@H](O)C(=O)O)ccc1-c1noc(-c2cnn(-c3ccccc3)c2C(F)(F)F)n1
InChIInChI=1S/C22H17F3N4O4/c1-2-12-10-13(17(30)21(31)32)8-9-15(12)19-27-20(33-28-19)16-11-26-29(18(16)22(23,24)25)14-6-4-3-5-7-14/h3-11,17,30H,2H2,1H3,(H,31,32)/t17-/m1/s1
InChIKeyCOFOVMFMFUZRAU-QGZVFWFLSA-N
XLogP4.29
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-ethyl-4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetic acid?
The IUPAC name of (2R)-2-[3-ethyl-4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetic acid (CID 123907664) is (2R)-2-[3-ethyl-4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for (2R)-2-[3-ethyl-4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetic acid?
The canonical SMILES for (2R)-2-[3-ethyl-4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetic acid is CCc1cc([C@@H](O)C(=O)O)ccc1-c1noc(-c2cnn(-c3ccccc3)c2C(F)(F)F)n1.
What is the InChIKey of (2R)-2-[3-ethyl-4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetic acid?
The InChIKey is COFOVMFMFUZRAU-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H17F3N4O4/c1-2-12-10-13(17(30)21(31)32)8-9-15(12)19-27-20(33-28-19)16-11-26-29(18(16)22(23,24)25)14-6-4-3-5-7-14/h3-11,17,30H,2H2,1H3,(H,31,32)/t17-/m1/s1.
What are the key properties of (2R)-2-[3-ethyl-4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetic acid?
(2R)-2-[3-ethyl-4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetic acid has a molecular weight of 458.40 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-ethyl-4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 123907664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).