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

C27H27FN4O — CID 20944444

IUPAC2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
SMILESCc1cccc(N2CCN(C(c3nnc(-c4ccccc4)o3)c3ccccc3F)CC2)c1C
InChIInChI=1S/C27H27FN4O/c1-19-9-8-14-24(20(19)2)31-15-17-32(18-16-31)25(22-12-6-7-13-23(22)28)27-30-29-26(33-27)21-10-4-3-5-11-21/h3-14,25H,15-18H2,1-2H3
InChIKeyRPOYCEIOORIWBD-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.40
Rot. Bonds5

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

2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 20944444) has the molecular formula C27H27FN4O and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID20944444
Molecular FormulaC27H27FN4O
Molecular Weight442.54 g/mol
Exact Mass442.22
IUPAC Name2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
SMILESCc1cccc(N2CCN(C(c3nnc(-c4ccccc4)o3)c3ccccc3F)CC2)c1C
InChIInChI=1S/C27H27FN4O/c1-19-9-8-14-24(20(19)2)31-15-17-32(18-16-31)25(22-12-6-7-13-23(22)28)27-30-29-26(33-27)21-10-4-3-5-11-21/h3-14,25H,15-18H2,1-2H3
InChIKeyRPOYCEIOORIWBD-UHFFFAOYSA-N
XLogP5.40
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-fluorophenyl)-(4-phenylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 46249026
2-[(S)-(2-fluorophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 92893066
2-[(R)-[4-(3-chlorophenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 92707823
2-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 92707824
2-[(1S)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 40939270
2-[(2-fluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 46339167
2-[1-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 17408693
2-(4-chlorophenyl)-5-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-1,3,4-oxadiazole
CID 92724535
1-(2,3-dimethylphenyl)-4-[(R)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine
CID 7388500
2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8582628
2-[(R)-(4-bromophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 92734451
2-[(1R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 25346846

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole (CID 20944444) is 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole is Cc1cccc(N2CCN(C(c3nnc(-c4ccccc4)o3)c3ccccc3F)CC2)c1C.
What is the InChIKey of 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is RPOYCEIOORIWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O/c1-19-9-8-14-24(20(19)2)31-15-17-32(18-16-31)25(22-12-6-7-13-23(22)28)27-30-29-26(33-27)21-10-4-3-5-11-21/h3-14,25H,15-18H2,1-2H3.
What are the key properties of 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole?
2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 442.54 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 20944444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).