4-ethoxy-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline

C23H20FN3O2 — CID 92700728

IUPAC4-ethoxy-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESCCOc1ccc(N[C@@H](c2ccc(F)cc2)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C23H20FN3O2/c1-2-28-20-14-12-19(13-15-20)25-21(16-8-10-18(24)11-9-16)23-27-26-22(29-23)17-6-4-3-5-7-17/h3-15,21,25H,2H2,1H3/t21-/m0/s1
InChIKeyPSLCMWNYXKLABJ-NRFANRHFSA-N
MW389.43 g/mol
LogP5.48
Rot. Bonds7

About 4-ethoxy-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline

4-ethoxy-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline (PubChem CID 92700728) has the molecular formula C23H20FN3O2 and a molecular weight of 389.43 g/mol. Its IUPAC name is 4-ethoxy-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-ethoxy-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
PubChem CID92700728
Molecular FormulaC23H20FN3O2
Molecular Weight389.43 g/mol
Exact Mass389.15
IUPAC Name4-ethoxy-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESCCOc1ccc(N[C@@H](c2ccc(F)cc2)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C23H20FN3O2/c1-2-28-20-14-12-19(13-15-20)25-21(16-8-10-18(24)11-9-16)23-27-26-22(29-23)17-6-4-3-5-7-17/h3-15,21,25H,2H2,1H3/t21-/m0/s1
InChIKeyPSLCMWNYXKLABJ-NRFANRHFSA-N
XLogP5.48
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.43
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-propan-2-ylaniline
CID 20944407
N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 92693156
ethyl 4-[[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]benzoate
CID 92707756
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 22432811
N-[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dimethylaniline
CID 92700673
3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline
CID 22432969
4-fluoro-N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 92700688
N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxyaniline
CID 22432970
N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 50795617
3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 22433067
4-ethoxy-N-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 46377580
3-chloro-N-[(R)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 92656819

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The IUPAC name of 4-ethoxy-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline (CID 92700728) is 4-ethoxy-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-ethoxy-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The canonical SMILES for 4-ethoxy-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline is CCOc1ccc(N[C@@H](c2ccc(F)cc2)c2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of 4-ethoxy-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The InChIKey is PSLCMWNYXKLABJ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H20FN3O2/c1-2-28-20-14-12-19(13-15-20)25-21(16-8-10-18(24)11-9-16)23-27-26-22(29-23)17-6-4-3-5-7-17/h3-15,21,25H,2H2,1H3/t21-/m0/s1.
What are the key properties of 4-ethoxy-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
4-ethoxy-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline has a molecular weight of 389.43 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline is sourced from PubChem (CID 92700728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).