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

C25H23ClFN3O3 — CID 15990169

IUPACN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(CCNC(c2ccc(F)cc2)c2nnc(-c3ccccc3Cl)o2)cc1OC
InChIInChI=1S/C25H23ClFN3O3/c1-31-21-12-7-16(15-22(21)32-2)13-14-28-23(17-8-10-18(27)11-9-17)25-30-29-24(33-25)19-5-3-4-6-20(19)26/h3-12,15,23,28H,13-14H2,1-2H3
InChIKeyOKPDBTJLFYBXNP-UHFFFAOYSA-N
MW467.93 g/mol
LogP5.47
Rot. Bonds9

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

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine (PubChem CID 15990169) has the molecular formula C25H23ClFN3O3 and a molecular weight of 467.93 g/mol. Its IUPAC name is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
PubChem CID15990169
Molecular FormulaC25H23ClFN3O3
Molecular Weight467.93 g/mol
Exact Mass467.14
IUPAC NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(CCNC(c2ccc(F)cc2)c2nnc(-c3ccccc3Cl)o2)cc1OC
InChIInChI=1S/C25H23ClFN3O3/c1-31-21-12-7-16(15-22(21)32-2)13-14-28-23(17-8-10-18(27)11-9-17)25-30-29-24(33-25)19-5-3-4-6-20(19)26/h3-12,15,23,28H,13-14H2,1-2H3
InChIKeyOKPDBTJLFYBXNP-UHFFFAOYSA-N
XLogP5.47
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.93
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(3,4-dimethoxyphenyl)ethanamine?
The IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine (CID 15990169) is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine.
What is the SMILES notation for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The canonical SMILES for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine is COc1ccc(CCNC(c2ccc(F)cc2)c2nnc(-c3ccccc3Cl)o2)cc1OC.
What is the InChIKey of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The InChIKey is OKPDBTJLFYBXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O3/c1-31-21-12-7-16(15-22(21)32-2)13-14-28-23(17-8-10-18(27)11-9-17)25-30-29-24(33-25)19-5-3-4-6-20(19)26/h3-12,15,23,28H,13-14H2,1-2H3.
What are the key properties of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine has a molecular weight of 467.93 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3,4-dimethoxyphenyl)ethanamine is sourced from PubChem (CID 15990169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).