N-[2-(4-ethylphenyl)-1-[5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide

C21H19F4N3O3 — CID 157297525

IUPACN-[2-(4-ethylphenyl)-1-[5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide
SMILESCCc1ccc(CC(NC(C)=O)c2nnc(-c3ccc(F)c(OC(F)(F)F)c3)o2)cc1
InChIInChI=1S/C21H19F4N3O3/c1-3-13-4-6-14(7-5-13)10-17(26-12(2)29)20-28-27-19(30-20)15-8-9-16(22)18(11-15)31-21(23,24)25/h4-9,11,17H,3,10H2,1-2H3,(H,26,29)
InChIKeyOTLRQYYTWTVOFV-UHFFFAOYSA-N
MW437.39 g/mol
LogP4.76
Rot. Bonds7

About N-[2-(4-ethylphenyl)-1-[5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide

N-[2-(4-ethylphenyl)-1-[5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide (PubChem CID 157297525) has the molecular formula C21H19F4N3O3 and a molecular weight of 437.39 g/mol. Its IUPAC name is N-[2-(4-ethylphenyl)-1-[5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-ethylphenyl)-1-[5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide
PubChem CID157297525
Molecular FormulaC21H19F4N3O3
Molecular Weight437.39 g/mol
Exact Mass437.14
IUPAC NameN-[2-(4-ethylphenyl)-1-[5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide
SMILESCCc1ccc(CC(NC(C)=O)c2nnc(-c3ccc(F)c(OC(F)(F)F)c3)o2)cc1
InChIInChI=1S/C21H19F4N3O3/c1-3-13-4-6-14(7-5-13)10-17(26-12(2)29)20-28-27-19(30-20)15-8-9-16(22)18(11-15)31-21(23,24)25/h4-9,11,17H,3,10H2,1-2H3,(H,26,29)
InChIKeyOTLRQYYTWTVOFV-UHFFFAOYSA-N
XLogP4.76
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylphenyl)-1-[5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide?
The IUPAC name of N-[2-(4-ethylphenyl)-1-[5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide (CID 157297525) is N-[2-(4-ethylphenyl)-1-[5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-(4-ethylphenyl)-1-[5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide?
The canonical SMILES for N-[2-(4-ethylphenyl)-1-[5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide is CCc1ccc(CC(NC(C)=O)c2nnc(-c3ccc(F)c(OC(F)(F)F)c3)o2)cc1.
What is the InChIKey of N-[2-(4-ethylphenyl)-1-[5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide?
The InChIKey is OTLRQYYTWTVOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O3/c1-3-13-4-6-14(7-5-13)10-17(26-12(2)29)20-28-27-19(30-20)15-8-9-16(22)18(11-15)31-21(23,24)25/h4-9,11,17H,3,10H2,1-2H3,(H,26,29).
What are the key properties of N-[2-(4-ethylphenyl)-1-[5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide?
N-[2-(4-ethylphenyl)-1-[5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide has a molecular weight of 437.39 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylphenyl)-1-[5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 157297525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).