ethyl 4-[[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]benzoate

C24H20FN3O3 — CID 92707756

IUPACethyl 4-[[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N[C@H](c2ccc(F)cc2)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C24H20FN3O3/c1-2-30-24(29)18-10-14-20(15-11-18)26-21(16-8-12-19(25)13-9-16)23-28-27-22(31-23)17-6-4-3-5-7-17/h3-15,21,26H,2H2,1H3/t21-/m1/s1
InChIKeyCVSPRRIPDNKIMF-OAQYLSRUSA-N
MW417.44 g/mol
LogP5.25
Rot. Bonds7

About ethyl 4-[[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]benzoate

ethyl 4-[[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]benzoate (PubChem CID 92707756) has the molecular formula C24H20FN3O3 and a molecular weight of 417.44 g/mol. Its IUPAC name is ethyl 4-[[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]benzoate
PubChem CID92707756
Molecular FormulaC24H20FN3O3
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC Nameethyl 4-[[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N[C@H](c2ccc(F)cc2)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C24H20FN3O3/c1-2-30-24(29)18-10-14-20(15-11-18)26-21(16-8-12-19(25)13-9-16)23-28-27-22(31-23)17-6-4-3-5-7-17/h3-15,21,26H,2H2,1H3/t21-/m1/s1
InChIKeyCVSPRRIPDNKIMF-OAQYLSRUSA-N
XLogP5.25
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.44
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]benzoate with MolForge

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Related Compounds

4-ethoxy-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 92700728
N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-propan-2-ylaniline
CID 20944407
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 22432811
N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 92693156
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
ethyl 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate
CID 78793128
diethyl 2-[[(R)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]carbamoylamino]benzene-1,4-dicarboxylate
CID 92700758
diethyl 2-[[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]carbamoylamino]benzene-1,4-dicarboxylate
CID 22433709
N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxyaniline
CID 22432970
4-fluoro-N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 92700688
3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 22433067

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]benzoate (CID 92707756) is ethyl 4-[[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]benzoate is CCOC(=O)c1ccc(N[C@H](c2ccc(F)cc2)c2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of ethyl 4-[[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]benzoate?
The InChIKey is CVSPRRIPDNKIMF-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H20FN3O3/c1-2-30-24(29)18-10-14-20(15-11-18)26-21(16-8-12-19(25)13-9-16)23-28-27-22(31-23)17-6-4-3-5-7-17/h3-15,21,26H,2H2,1H3/t21-/m1/s1.
What are the key properties of ethyl 4-[[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]benzoate?
ethyl 4-[[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]benzoate has a molecular weight of 417.44 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]benzoate is sourced from PubChem (CID 92707756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).