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

C23H19ClFN3O — CID 15990167

IUPACN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]-2-phenylethanamine
SMILESFc1ccc(C(NCCc2ccccc2)c2nnc(-c3ccccc3Cl)o2)cc1
InChIInChI=1S/C23H19ClFN3O/c24-20-9-5-4-8-19(20)22-27-28-23(29-22)21(17-10-12-18(25)13-11-17)26-15-14-16-6-2-1-3-7-16/h1-13,21,26H,14-15H2
InChIKeyUPYBXAYBVOGNNM-UHFFFAOYSA-N
MW407.88 g/mol
LogP5.45
Rot. Bonds7

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

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]-2-phenylethanamine (PubChem CID 15990167) has the molecular formula C23H19ClFN3O and a molecular weight of 407.88 g/mol. Its IUPAC name is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]-2-phenylethanamine
PubChem CID15990167
Molecular FormulaC23H19ClFN3O
Molecular Weight407.88 g/mol
Exact Mass407.12
IUPAC NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]-2-phenylethanamine
SMILESFc1ccc(C(NCCc2ccccc2)c2nnc(-c3ccccc3Cl)o2)cc1
InChIInChI=1S/C23H19ClFN3O/c24-20-9-5-4-8-19(20)22-27-28-23(29-22)21(17-10-12-18(25)13-11-17)26-15-14-16-6-2-1-3-7-16/h1-13,21,26H,14-15H2
InChIKeyUPYBXAYBVOGNNM-UHFFFAOYSA-N
XLogP5.45
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.88
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]-2-phenylethanamine?
The IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]-2-phenylethanamine (CID 15990167) is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]-2-phenylethanamine.
What is the SMILES notation for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]-2-phenylethanamine?
The canonical SMILES for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]-2-phenylethanamine is Fc1ccc(C(NCCc2ccccc2)c2nnc(-c3ccccc3Cl)o2)cc1.
What is the InChIKey of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]-2-phenylethanamine?
The InChIKey is UPYBXAYBVOGNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O/c24-20-9-5-4-8-19(20)22-27-28-23(29-22)21(17-10-12-18(25)13-11-17)26-15-14-16-6-2-1-3-7-16/h1-13,21,26H,14-15H2.
What are the key properties of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]-2-phenylethanamine?
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]-2-phenylethanamine has a molecular weight of 407.88 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]-2-phenylethanamine is sourced from PubChem (CID 15990167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).