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

C23H18Cl2FN3O — CID 15990141

IUPAC2-(4-chlorophenyl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]ethanamine
SMILESFc1ccc(C(NCCc2ccc(Cl)cc2)c2nnc(-c3ccccc3Cl)o2)cc1
InChIInChI=1S/C23H18Cl2FN3O/c24-17-9-5-15(6-10-17)13-14-27-21(16-7-11-18(26)12-8-16)23-29-28-22(30-23)19-3-1-2-4-20(19)25/h1-12,21,27H,13-14H2
InChIKeyBWHZLWDRAYGMFV-UHFFFAOYSA-N
MW442.32 g/mol
LogP6.10
Rot. Bonds7

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

2-(4-chlorophenyl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]ethanamine (PubChem CID 15990141) has the molecular formula C23H18Cl2FN3O and a molecular weight of 442.32 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]ethanamine
PubChem CID15990141
Molecular FormulaC23H18Cl2FN3O
Molecular Weight442.32 g/mol
Exact Mass441.08
IUPAC Name2-(4-chlorophenyl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]ethanamine
SMILESFc1ccc(C(NCCc2ccc(Cl)cc2)c2nnc(-c3ccccc3Cl)o2)cc1
InChIInChI=1S/C23H18Cl2FN3O/c24-17-9-5-15(6-10-17)13-14-27-21(16-7-11-18(26)12-8-16)23-29-28-22(30-23)19-3-1-2-4-20(19)25/h1-12,21,27H,13-14H2
InChIKeyBWHZLWDRAYGMFV-UHFFFAOYSA-N
XLogP6.10
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.32
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]ethanamine?
The IUPAC name of 2-(4-chlorophenyl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]ethanamine (CID 15990141) is 2-(4-chlorophenyl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]ethanamine?
The canonical SMILES for 2-(4-chlorophenyl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]ethanamine is Fc1ccc(C(NCCc2ccc(Cl)cc2)c2nnc(-c3ccccc3Cl)o2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]ethanamine?
The InChIKey is BWHZLWDRAYGMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2FN3O/c24-17-9-5-15(6-10-17)13-14-27-21(16-7-11-18(26)12-8-16)23-29-28-22(30-23)19-3-1-2-4-20(19)25/h1-12,21,27H,13-14H2.
What are the key properties of 2-(4-chlorophenyl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]ethanamine?
2-(4-chlorophenyl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]ethanamine has a molecular weight of 442.32 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 15990141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).