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

C22H15F4N3O2 — CID 92693156

IUPACN-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESFc1ccc([C@H](Nc2ccc(OC(F)(F)F)cc2)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C22H15F4N3O2/c23-16-8-6-14(7-9-16)19(21-29-28-20(30-21)15-4-2-1-3-5-15)27-17-10-12-18(13-11-17)31-22(24,25)26/h1-13,19,27H/t19-/m0/s1
InChIKeyMBSDIBPTSHVIGZ-IBGZPJMESA-N
MW429.37 g/mol
LogP5.98
Rot. Bonds6

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

N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 92693156) has the molecular formula C22H15F4N3O2 and a molecular weight of 429.37 g/mol. Its IUPAC name is N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID92693156
Molecular FormulaC22H15F4N3O2
Molecular Weight429.37 g/mol
Exact Mass429.11
IUPAC NameN-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESFc1ccc([C@H](Nc2ccc(OC(F)(F)F)cc2)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C22H15F4N3O2/c23-16-8-6-14(7-9-16)19(21-29-28-20(30-21)15-4-2-1-3-5-15)27-17-10-12-18(13-11-17)31-22(24,25)26/h1-13,19,27H/t19-/m0/s1
InChIKeyMBSDIBPTSHVIGZ-IBGZPJMESA-N
XLogP5.98
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.37
LogP ≤ 55.98
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

4-ethoxy-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 92700728
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 22432811
N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-propan-2-ylaniline
CID 20944407
N-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 32509192
ethyl 4-[[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]benzoate
CID 92707756
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
3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 22433067
N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxyaniline
CID 22432970
3-chloro-N-[(R)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 92656819
4-chloro-N-[(R)-(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 41142900

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline (CID 92693156) is N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline is Fc1ccc([C@H](Nc2ccc(OC(F)(F)F)cc2)c2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is MBSDIBPTSHVIGZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H15F4N3O2/c23-16-8-6-14(7-9-16)19(21-29-28-20(30-21)15-4-2-1-3-5-15)27-17-10-12-18(13-11-17)31-22(24,25)26/h1-13,19,27H/t19-/m0/s1.
What are the key properties of N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline?
N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 429.37 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 92693156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).