2-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide

C28H22F3N5O4 — CID 67459335

IUPAC2-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
SMILESO=C(NCCc1ccc(O)cc1)C(O)c1ccc(-c2noc(-c3cnn(-c4ccccc4)c3C(F)(F)F)n2)cc1
InChIInChI=1S/C28H22F3N5O4/c29-28(30,31)24-22(16-33-36(24)20-4-2-1-3-5-20)27-34-25(35-40-27)19-10-8-18(9-11-19)23(38)26(39)32-15-14-17-6-12-21(37)13-7-17/h1-13,16,23,37-38H,14-15H2,(H,32,39)
InChIKeyFNDLEFVLHRRAKW-UHFFFAOYSA-N
MW549.51 g/mol
LogP4.71
Rot. Bonds8

About 2-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide

2-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide (PubChem CID 67459335) has the molecular formula C28H22F3N5O4 and a molecular weight of 549.51 g/mol. Its IUPAC name is 2-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
PubChem CID67459335
Molecular FormulaC28H22F3N5O4
Molecular Weight549.51 g/mol
Exact Mass549.16
IUPAC Name2-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
SMILESO=C(NCCc1ccc(O)cc1)C(O)c1ccc(-c2noc(-c3cnn(-c4ccccc4)c3C(F)(F)F)n2)cc1
InChIInChI=1S/C28H22F3N5O4/c29-28(30,31)24-22(16-33-36(24)20-4-2-1-3-5-20)27-34-25(35-40-27)19-10-8-18(9-11-19)23(38)26(39)32-15-14-17-6-12-21(37)13-7-17/h1-13,16,23,37-38H,14-15H2,(H,32,39)
InChIKeyFNDLEFVLHRRAKW-UHFFFAOYSA-N
XLogP4.71
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.51
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclohexyl-2-hydroxy-N-methyl-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 67464355
tert-butyl 2-[[2-[4-[5-[5-(fluoromethyl)-1-phenylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetyl]amino]acetate
CID 90429109
(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
(2S)-2-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71257712
(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
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
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-[[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
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
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
1-[3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoyl]azetidine-3-carboxylic acid
CID 67458726
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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
The IUPAC name of 2-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide (CID 67459335) is 2-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide.
What is the SMILES notation for 2-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
The canonical SMILES for 2-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide is O=C(NCCc1ccc(O)cc1)C(O)c1ccc(-c2noc(-c3cnn(-c4ccccc4)c3C(F)(F)F)n2)cc1.
What is the InChIKey of 2-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
The InChIKey is FNDLEFVLHRRAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O4/c29-28(30,31)24-22(16-33-36(24)20-4-2-1-3-5-20)27-34-25(35-40-27)19-10-8-18(9-11-19)23(38)26(39)32-15-14-17-6-12-21(37)13-7-17/h1-13,16,23,37-38H,14-15H2,(H,32,39).
What are the key properties of 2-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
2-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide has a molecular weight of 549.51 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 67459335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).