2-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole

C25H22ClFN4O — CID 92707824

IUPAC2-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
SMILESFc1ccccc1[C@@H](c1nnc(-c2ccccc2)o1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H22ClFN4O/c26-19-9-6-10-20(17-19)30-13-15-31(16-14-30)23(21-11-4-5-12-22(21)27)25-29-28-24(32-25)18-7-2-1-3-8-18/h1-12,17,23H,13-16H2/t23-/m0/s1
InChIKeyLQKLWSJOKHWVPH-QHCPKHFHSA-N
MW448.93 g/mol
LogP5.44
Rot. Bonds5

About 2-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole

2-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 92707824) has the molecular formula C25H22ClFN4O and a molecular weight of 448.93 g/mol. Its IUPAC name is 2-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID92707824
Molecular FormulaC25H22ClFN4O
Molecular Weight448.93 g/mol
Exact Mass448.15
IUPAC Name2-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
SMILESFc1ccccc1[C@@H](c1nnc(-c2ccccc2)o1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H22ClFN4O/c26-19-9-6-10-20(17-19)30-13-15-31(16-14-30)23(21-11-4-5-12-22(21)27)25-29-28-24(32-25)18-7-2-1-3-8-18/h1-12,17,23H,13-16H2/t23-/m0/s1
InChIKeyLQKLWSJOKHWVPH-QHCPKHFHSA-N
XLogP5.44
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(R)-[4-(3-chlorophenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 92707823
2-[(2-fluorophenyl)-(4-phenylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 46249026
2-[(2-fluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 46339167
2-[(S)-(2-fluorophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 92893066
2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 20944444
2-(3-chlorophenyl)-5-[(1S)-1-(4-phenylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole
CID 31308998
2-(3-chlorophenyl)-5-[(1R)-1-(4-phenylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole
CID 31308994
2-(4-chlorophenyl)-5-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-1,3,4-oxadiazole
CID 92724535
3-chloro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 20960250
2-[(S)-(4-bromophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 92719971
2-[(1S)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 40939270
2-(2-chlorophenyl)-5-[phenyl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 20944843

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole (CID 92707824) is 2-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole is Fc1ccccc1[C@@H](c1nnc(-c2ccccc2)o1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is LQKLWSJOKHWVPH-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22ClFN4O/c26-19-9-6-10-20(17-19)30-13-15-31(16-14-30)23(21-11-4-5-12-22(21)27)25-29-28-24(32-25)18-7-2-1-3-8-18/h1-12,17,23H,13-16H2/t23-/m0/s1.
What are the key properties of 2-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole?
2-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 448.93 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 92707824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).