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

C23H18Cl2FN3O — CID 15990014

IUPACN-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine
SMILESFc1ccc(C(NCCc2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)c(Cl)c1
InChIInChI=1S/C23H18Cl2FN3O/c24-17-8-6-15(7-9-17)12-13-27-21(19-11-10-18(26)14-20(19)25)23-29-28-22(30-23)16-4-2-1-3-5-16/h1-11,14,21,27H,12-13H2
InChIKeyIYJVSBOKRFRMEO-UHFFFAOYSA-N
MW442.32 g/mol
LogP6.10
Rot. Bonds7

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

N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine (PubChem CID 15990014) has the molecular formula C23H18Cl2FN3O and a molecular weight of 442.32 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine
PubChem CID15990014
Molecular FormulaC23H18Cl2FN3O
Molecular Weight442.32 g/mol
Exact Mass441.08
IUPAC NameN-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine
SMILESFc1ccc(C(NCCc2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)c(Cl)c1
InChIInChI=1S/C23H18Cl2FN3O/c24-17-8-6-15(7-9-17)12-13-27-21(19-11-10-18(26)14-20(19)25)23-29-28-22(30-23)16-4-2-1-3-5-16/h1-11,14,21,27H,12-13H2
InChIKeyIYJVSBOKRFRMEO-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 N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine (CID 15990014) is N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine is Fc1ccc(C(NCCc2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)c(Cl)c1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine?
The InChIKey is IYJVSBOKRFRMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2FN3O/c24-17-8-6-15(7-9-17)12-13-27-21(19-11-10-18(26)14-20(19)25)23-29-28-22(30-23)16-4-2-1-3-5-16/h1-11,14,21,27H,12-13H2.
What are the key properties of N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine?
N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)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 N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine is sourced from PubChem (CID 15990014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).