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

C22H18F3N5O3 — CID 53495804

IUPACN-ethyl-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
SMILESCCNC(=O)C(O)c1ccc(-c2noc(-c3cnn(-c4ccccc4)c3C(F)(F)F)n2)cc1
InChIInChI=1S/C22H18F3N5O3/c1-2-26-20(32)17(31)13-8-10-14(11-9-13)19-28-21(33-29-19)16-12-27-30(18(16)22(23,24)25)15-6-4-3-5-7-15/h3-12,17,31H,2H2,1H3,(H,26,32)
InChIKeyIZYLGCNIVXIVTB-UHFFFAOYSA-N
MW457.41 g/mol
LogP3.78
Rot. Bonds6

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

N-ethyl-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide (PubChem CID 53495804) has the molecular formula C22H18F3N5O3 and a molecular weight of 457.41 g/mol. Its IUPAC name is N-ethyl-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
PubChem CID53495804
Molecular FormulaC22H18F3N5O3
Molecular Weight457.41 g/mol
Exact Mass457.14
IUPAC NameN-ethyl-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
SMILESCCNC(=O)C(O)c1ccc(-c2noc(-c3cnn(-c4ccccc4)c3C(F)(F)F)n2)cc1
InChIInChI=1S/C22H18F3N5O3/c1-2-26-20(32)17(31)13-8-10-14(11-9-13)19-28-21(33-29-19)16-12-27-30(18(16)22(23,24)25)15-6-4-3-5-7-15/h3-12,17,31H,2H2,1H3,(H,26,32)
InChIKeyIZYLGCNIVXIVTB-UHFFFAOYSA-N
XLogP3.78
TPSA106.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
The IUPAC name of N-ethyl-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide (CID 53495804) is N-ethyl-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-ethyl-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
The canonical SMILES for N-ethyl-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide is CCNC(=O)C(O)c1ccc(-c2noc(-c3cnn(-c4ccccc4)c3C(F)(F)F)n2)cc1.
What is the InChIKey of N-ethyl-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
The InChIKey is IZYLGCNIVXIVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3/c1-2-26-20(32)17(31)13-8-10-14(11-9-13)19-28-21(33-29-19)16-12-27-30(18(16)22(23,24)25)15-6-4-3-5-7-15/h3-12,17,31H,2H2,1H3,(H,26,32).
What are the key properties of N-ethyl-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
N-ethyl-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide has a molecular weight of 457.41 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 53495804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).