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

C23H19ClFN3O — CID 92707754

IUPAC2-(4-chlorophenyl)-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
SMILESFc1ccc([C@H](NCCc2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C23H19ClFN3O/c24-19-10-6-16(7-11-19)14-15-26-21(17-8-12-20(25)13-9-17)23-28-27-22(29-23)18-4-2-1-3-5-18/h1-13,21,26H,14-15H2/t21-/m0/s1
InChIKeyQZKULWGHIIRENR-NRFANRHFSA-N
MW407.88 g/mol
LogP5.45
Rot. Bonds7

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

2-(4-chlorophenyl)-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine (PubChem CID 92707754) has the molecular formula C23H19ClFN3O and a molecular weight of 407.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
PubChem CID92707754
Molecular FormulaC23H19ClFN3O
Molecular Weight407.88 g/mol
Exact Mass407.12
IUPAC Name2-(4-chlorophenyl)-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
SMILESFc1ccc([C@H](NCCc2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C23H19ClFN3O/c24-19-10-6-16(7-11-19)14-15-26-21(17-8-12-20(25)13-9-17)23-28-27-22(29-23)18-4-2-1-3-5-18/h1-13,21,26H,14-15H2/t21-/m0/s1
InChIKeyQZKULWGHIIRENR-NRFANRHFSA-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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Related Compounds

N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine
CID 22434180
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 22432811
N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylethanamine
CID 46249432
N-[(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylethanamine;hydrochloride
CID 146051666
N-[(2-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylethanamine
CID 22432877
N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-methylphenyl)ethanamine
CID 92707841
1-(4-chlorophenyl)-3-[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea
CID 92750553
3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 22433067
1-(4-fluorophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-(thiophen-2-ylmethyl)methanamine
CID 20944414
(1R)-1-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine
CID 92707818
3-chloro-N-[(R)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 92656819
N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylacetamide
CID 28997526

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine?
The IUPAC name of 2-(4-chlorophenyl)-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine (CID 92707754) is 2-(4-chlorophenyl)-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine?
The canonical SMILES for 2-(4-chlorophenyl)-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine is Fc1ccc([C@H](NCCc2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine?
The InChIKey is QZKULWGHIIRENR-NRFANRHFSA-N. The full InChI is InChI=1S/C23H19ClFN3O/c24-19-10-6-16(7-11-19)14-15-26-21(17-8-12-20(25)13-9-17)23-28-27-22(29-23)18-4-2-1-3-5-18/h1-13,21,26H,14-15H2/t21-/m0/s1.
What are the key properties of 2-(4-chlorophenyl)-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine?
2-(4-chlorophenyl)-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine 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 2-(4-chlorophenyl)-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine is sourced from PubChem (CID 92707754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).