[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C25H27BrFN5O2 — CID 43927379

IUPAC[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CCN(Cc2nc(-c3ccc(Br)cc3)no2)CC1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H27BrFN5O2/c26-20-7-5-18(6-8-20)24-28-23(34-29-24)17-30-11-9-19(10-12-30)25(33)32-15-13-31(14-16-32)22-4-2-1-3-21(22)27/h1-8,19H,9-17H2
InChIKeyIPCPTMHPMFQMAM-UHFFFAOYSA-N
MW528.43 g/mol
LogP4.20
Rot. Bonds5

About [1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 43927379) has the molecular formula C25H27BrFN5O2 and a molecular weight of 528.43 g/mol. Its IUPAC name is [1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID43927379
Molecular FormulaC25H27BrFN5O2
Molecular Weight528.43 g/mol
Exact Mass527.13
IUPAC Name[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CCN(Cc2nc(-c3ccc(Br)cc3)no2)CC1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H27BrFN5O2/c26-20-7-5-18(6-8-20)24-28-23(34-29-24)17-30-11-9-19(10-12-30)25(33)32-15-13-31(14-16-32)22-4-2-1-3-21(22)27/h1-8,19H,9-17H2
InChIKeyIPCPTMHPMFQMAM-UHFFFAOYSA-N
XLogP4.20
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methanone
CID 38115046
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 43929133
[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 38147632
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38141711
[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 38147769
(4-benzylpiperazin-1-yl)-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38151790
[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 38146026
[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 43932843
4-[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]-1,3-dihydroquinoxalin-2-one
CID 38147705
[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 38144086
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38152310
N-(4-bromophenyl)-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43927358

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 43927379) is [1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is O=C(C1CCN(Cc2nc(-c3ccc(Br)cc3)no2)CC1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is IPCPTMHPMFQMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrFN5O2/c26-20-7-5-18(6-8-20)24-28-23(34-29-24)17-30-11-9-19(10-12-30)25(33)32-15-13-31(14-16-32)22-4-2-1-3-21(22)27/h1-8,19H,9-17H2.
What are the key properties of [1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 528.43 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 43927379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).