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

C22H17F3N4O4 — CID 53495941

IUPACN-ethyl-2-hydroxy-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
SMILESCCNC(=O)C(O)c1ccc(-c2noc(-c3noc(-c4ccccc4)c3C(F)(F)F)n2)cc1
InChIInChI=1S/C22H17F3N4O4/c1-2-26-20(31)17(30)12-8-10-14(11-9-12)19-27-21(33-29-19)16-15(22(23,24)25)18(32-28-16)13-6-4-3-5-7-13/h3-11,17,30H,2H2,1H3,(H,26,31)
InChIKeyJQDAMELWCCNAQA-UHFFFAOYSA-N
MW458.40 g/mol
LogP4.25
Rot. Bonds6

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

N-ethyl-2-hydroxy-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide (PubChem CID 53495941) has the molecular formula C22H17F3N4O4 and a molecular weight of 458.40 g/mol. Its IUPAC name is N-ethyl-2-hydroxy-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-hydroxy-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
PubChem CID53495941
Molecular FormulaC22H17F3N4O4
Molecular Weight458.40 g/mol
Exact Mass458.12
IUPAC NameN-ethyl-2-hydroxy-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
SMILESCCNC(=O)C(O)c1ccc(-c2noc(-c3noc(-c4ccccc4)c3C(F)(F)F)n2)cc1
InChIInChI=1S/C22H17F3N4O4/c1-2-26-20(31)17(30)12-8-10-14(11-9-12)19-27-21(33-29-19)16-15(22(23,24)25)18(32-28-16)13-6-4-3-5-7-13/h3-11,17,30H,2H2,1H3,(H,26,31)
InChIKeyJQDAMELWCCNAQA-UHFFFAOYSA-N
XLogP4.25
TPSA114.28 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 ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Bms-520
CID 46835922
1-(4-(5-(5-Phenyl-4-(trifluoromethyl)isoxazol-3-yl)-1,2,4-oxadiazol-3-yl)benzyl)azetidine-3-carboxylic acid
CID 46846820
1-(4-(5-(4-Butyl-5-phenylisoxazol-3-yl)-1,2,4-oxadiazol-3-yl)benzyl)azetidine-3-carboxylic acid
CID 46846899
1-(4-(5-(4-Isobutyl-5-phenylisoxazol-3-yl)-1,2,4-oxadiazol-3-yl)benzyl)azetidine-3-carboxylic acid
CID 46846900
CID 46846904
CID 46846904
1-[[4-[5-(3-Phenyl-4-propyl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 46846906
1-[[4-[5-(4,5-Diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 46846912
1-(4-(5-(5-Isobutyl-4-propylisoxazol-3-yl)-1,2,4-oxadiazol-3-yl)benzyl)azetidine-3-carboxylic acid
CID 46846913
1-[[4-[5-[5-(2-Methylpropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 46846915
(3R)-1-[(S)-2-[4-[5-[3-Phenyl-4-(trifluoromethyl)isoxazole-5-yl]-1,2,4-oxadiazole-3-yl]phenyl]-2-hydroxyethyl]piperidine-3beta-acetic acid
CID 49868651
(3S)-1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid
CID 50923275
1-(2-Hydroxy-2-(4-(5-(5-phenyl-4-propylisoxazol-3-yl)-1,2,4-oxadiazol-3-yl)phenyl)ethyl)pyrrolidine-3-carboxylic acid
CID 50925181

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-hydroxy-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
The IUPAC name of N-ethyl-2-hydroxy-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide (CID 53495941) is N-ethyl-2-hydroxy-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-ethyl-2-hydroxy-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
The canonical SMILES for N-ethyl-2-hydroxy-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide is CCNC(=O)C(O)c1ccc(-c2noc(-c3noc(-c4ccccc4)c3C(F)(F)F)n2)cc1.
What is the InChIKey of N-ethyl-2-hydroxy-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
The InChIKey is JQDAMELWCCNAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4/c1-2-26-20(31)17(30)12-8-10-14(11-9-12)19-27-21(33-29-19)16-15(22(23,24)25)18(32-28-16)13-6-4-3-5-7-13/h3-11,17,30H,2H2,1H3,(H,26,31).
What are the key properties of N-ethyl-2-hydroxy-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
N-ethyl-2-hydroxy-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide has a molecular weight of 458.40 g/mol, XLogP of 4.25, 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-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 53495941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).