3-chloro-N-[(2-chloro-4-fluorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline

C22H15Cl2F2N3O2 — CID 22433293

IUPAC3-chloro-N-[(2-chloro-4-fluorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NC(c2nnc(-c3cccc(F)c3)o2)c2ccc(F)cc2Cl)cc1Cl
InChIInChI=1S/C22H15Cl2F2N3O2/c1-30-19-8-6-15(11-18(19)24)27-20(16-7-5-14(26)10-17(16)23)22-29-28-21(31-22)12-3-2-4-13(25)9-12/h2-11,20,27H,1H3
InChIKeyPZOPDDGPJIQLHG-UHFFFAOYSA-N
MW462.28 g/mol
LogP6.53
Rot. Bonds6

About 3-chloro-N-[(2-chloro-4-fluorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline

3-chloro-N-[(2-chloro-4-fluorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline (PubChem CID 22433293) has the molecular formula C22H15Cl2F2N3O2 and a molecular weight of 462.28 g/mol. Its IUPAC name is 3-chloro-N-[(2-chloro-4-fluorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline.

Molecular Properties

Compound Name3-chloro-N-[(2-chloro-4-fluorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline
PubChem CID22433293
Molecular FormulaC22H15Cl2F2N3O2
Molecular Weight462.28 g/mol
Exact Mass461.05
IUPAC Name3-chloro-N-[(2-chloro-4-fluorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NC(c2nnc(-c3cccc(F)c3)o2)c2ccc(F)cc2Cl)cc1Cl
InChIInChI=1S/C22H15Cl2F2N3O2/c1-30-19-8-6-15(11-18(19)24)27-20(16-7-5-14(26)10-17(16)23)22-29-28-21(31-22)12-3-2-4-13(25)9-12/h2-11,20,27H,1H3
InChIKeyPZOPDDGPJIQLHG-UHFFFAOYSA-N
XLogP6.53
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.28
LogP ≤ 56.53
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-chloro-4-fluorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline?
The IUPAC name of 3-chloro-N-[(2-chloro-4-fluorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline (CID 22433293) is 3-chloro-N-[(2-chloro-4-fluorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline.
What is the SMILES notation for 3-chloro-N-[(2-chloro-4-fluorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline?
The canonical SMILES for 3-chloro-N-[(2-chloro-4-fluorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline is COc1ccc(NC(c2nnc(-c3cccc(F)c3)o2)c2ccc(F)cc2Cl)cc1Cl.
What is the InChIKey of 3-chloro-N-[(2-chloro-4-fluorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline?
The InChIKey is PZOPDDGPJIQLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F2N3O2/c1-30-19-8-6-15(11-18(19)24)27-20(16-7-5-14(26)10-17(16)23)22-29-28-21(31-22)12-3-2-4-13(25)9-12/h2-11,20,27H,1H3.
What are the key properties of 3-chloro-N-[(2-chloro-4-fluorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline?
3-chloro-N-[(2-chloro-4-fluorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline has a molecular weight of 462.28 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-chloro-4-fluorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline is sourced from PubChem (CID 22433293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).