N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

C22H21F4N3O2 — CID 46474561

IUPACN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCC(C)c1ccc(-c2noc(CCC(=O)NCc3ccc(F)cc3C(F)(F)F)n2)cc1
InChIInChI=1S/C22H21F4N3O2/c1-13(2)14-3-5-15(6-4-14)21-28-20(31-29-21)10-9-19(30)27-12-16-7-8-17(23)11-18(16)22(24,25)26/h3-8,11,13H,9-10,12H2,1-2H3,(H,27,30)
InChIKeyUPRSPNJULSFKCW-UHFFFAOYSA-N
MW435.42 g/mol
LogP5.27
Rot. Bonds7

About N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 46474561) has the molecular formula C22H21F4N3O2 and a molecular weight of 435.42 g/mol. Its IUPAC name is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID46474561
Molecular FormulaC22H21F4N3O2
Molecular Weight435.42 g/mol
Exact Mass435.16
IUPAC NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCC(C)c1ccc(-c2noc(CCC(=O)NCc3ccc(F)cc3C(F)(F)F)n2)cc1
InChIInChI=1S/C22H21F4N3O2/c1-13(2)14-3-5-15(6-4-14)21-28-20(31-29-21)10-9-19(30)27-12-16-7-8-17(23)11-18(16)22(24,25)26/h3-8,11,13H,9-10,12H2,1-2H3,(H,27,30)
InChIKeyUPRSPNJULSFKCW-UHFFFAOYSA-N
XLogP5.27
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.42
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 30329305
N-[(4-chlorophenyl)methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 31064361
3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 18148189
N-[2-(4-fluorophenoxy)ethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 37360908
N-(3-aminopropyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 119406004
3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 16616471
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9426673
N-[2-oxo-2-(propylamino)ethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 35354145
5-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]pentanoic acid
CID 119234607
N-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55693843
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 27256344
2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid
CID 119223600

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 46474561) is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is CC(C)c1ccc(-c2noc(CCC(=O)NCc3ccc(F)cc3C(F)(F)F)n2)cc1.
What is the InChIKey of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is UPRSPNJULSFKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O2/c1-13(2)14-3-5-15(6-4-14)21-28-20(31-29-21)10-9-19(30)27-12-16-7-8-17(23)11-18(16)22(24,25)26/h3-8,11,13H,9-10,12H2,1-2H3,(H,27,30).
What are the key properties of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 435.42 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 46474561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).