1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide

C28H26BrClN4O4 — CID 43933182

IUPAC1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide
SMILESCOc1ccc(Oc2ccc(Cl)cc2NC(=O)C2CCCN(Cc3nc(-c4ccc(Br)cc4)no3)C2)cc1
InChIInChI=1S/C28H26BrClN4O4/c1-36-22-9-11-23(12-10-22)37-25-13-8-21(30)15-24(25)31-28(35)19-3-2-14-34(16-19)17-26-32-27(33-38-26)18-4-6-20(29)7-5-18/h4-13,15,19H,2-3,14,16-17H2,1H3,(H,31,35)
InChIKeyCHTNFZKILQPKCA-UHFFFAOYSA-N
MW597.90 g/mol
LogP6.80
Rot. Bonds8

About 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide

1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide (PubChem CID 43933182) has the molecular formula C28H26BrClN4O4 and a molecular weight of 597.90 g/mol. Its IUPAC name is 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide
PubChem CID43933182
Molecular FormulaC28H26BrClN4O4
Molecular Weight597.90 g/mol
Exact Mass596.08
IUPAC Name1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide
SMILESCOc1ccc(Oc2ccc(Cl)cc2NC(=O)C2CCCN(Cc3nc(-c4ccc(Br)cc4)no3)C2)cc1
InChIInChI=1S/C28H26BrClN4O4/c1-36-22-9-11-23(12-10-22)37-25-13-8-21(30)15-24(25)31-28(35)19-3-2-14-34(16-19)17-26-32-27(33-38-26)18-4-6-20(29)7-5-18/h4-13,15,19H,2-3,14,16-17H2,1H3,(H,31,35)
InChIKeyCHTNFZKILQPKCA-UHFFFAOYSA-N
XLogP6.80
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.90
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43933605
N-(5-chloro-2-phenoxyphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930469
N-[5-chloro-2-(3-methoxyphenoxy)phenyl]-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934454
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-phenoxyphenyl)piperidine-3-carboxamide
CID 43930915
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 43934100
N-(2,5-dimethoxyphenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931166
N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43928087
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 43934524
N-(5-chloro-2-methylphenyl)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43933294
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 43932819
N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43927635
N-(3,4-dichlorophenyl)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930899

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide (CID 43933182) is 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide is COc1ccc(Oc2ccc(Cl)cc2NC(=O)C2CCCN(Cc3nc(-c4ccc(Br)cc4)no3)C2)cc1.
What is the InChIKey of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide?
The InChIKey is CHTNFZKILQPKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrClN4O4/c1-36-22-9-11-23(12-10-22)37-25-13-8-21(30)15-24(25)31-28(35)19-3-2-14-34(16-19)17-26-32-27(33-38-26)18-4-6-20(29)7-5-18/h4-13,15,19H,2-3,14,16-17H2,1H3,(H,31,35).
What are the key properties of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide?
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide has a molecular weight of 597.90 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 43933182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).