N-(4-bromo-2-fluorophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide

C21H19BrClFN4O2 — CID 43934234

IUPACN-(4-bromo-2-fluorophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1F)C1CCCN(Cc2nc(-c3cccc(Cl)c3)no2)C1
InChIInChI=1S/C21H19BrClFN4O2/c22-15-6-7-18(17(24)10-15)25-21(29)14-4-2-8-28(11-14)12-19-26-20(27-30-19)13-3-1-5-16(23)9-13/h1,3,5-7,9-10,14H,2,4,8,11-12H2,(H,25,29)
InChIKeyCFTRBUVAIKREFN-UHFFFAOYSA-N
MW493.76 g/mol
LogP5.14
Rot. Bonds5

About N-(4-bromo-2-fluorophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide

N-(4-bromo-2-fluorophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (PubChem CID 43934234) has the molecular formula C21H19BrClFN4O2 and a molecular weight of 493.76 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
PubChem CID43934234
Molecular FormulaC21H19BrClFN4O2
Molecular Weight493.76 g/mol
Exact Mass492.04
IUPAC NameN-(4-bromo-2-fluorophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1F)C1CCCN(Cc2nc(-c3cccc(Cl)c3)no2)C1
InChIInChI=1S/C21H19BrClFN4O2/c22-15-6-7-18(17(24)10-15)25-21(29)14-4-2-8-28(11-14)12-19-26-20(27-30-19)13-3-1-5-16(23)9-13/h1,3,5-7,9-10,14H,2,4,8,11-12H2,(H,25,29)
InChIKeyCFTRBUVAIKREFN-UHFFFAOYSA-N
XLogP5.14
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.76
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-2-fluorophenyl)-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934658
N-(4-bromo-2-fluorophenyl)-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931691
N-(3-bromophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934086
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide
CID 43932538
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 43934078
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-propan-2-ylphenyl)piperidine-3-carboxamide
CID 43934202
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylphenyl)piperidine-3-carboxamide
CID 43932378
N-(3-acetamidophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934264
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 43934100
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4-difluorophenyl)piperidine-4-carboxamide
CID 38146231
N-(3-bromophenyl)-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43932815
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(morpholine-4-carbonyl)phenyl]piperidine-3-carboxamide
CID 43934242

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (CID 43934234) is N-(4-bromo-2-fluorophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is O=C(Nc1ccc(Br)cc1F)C1CCCN(Cc2nc(-c3cccc(Cl)c3)no2)C1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The InChIKey is CFTRBUVAIKREFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClFN4O2/c22-15-6-7-18(17(24)10-15)25-21(29)14-4-2-8-28(11-14)12-19-26-20(27-30-19)13-3-1-5-16(23)9-13/h1,3,5-7,9-10,14H,2,4,8,11-12H2,(H,25,29).
What are the key properties of N-(4-bromo-2-fluorophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
N-(4-bromo-2-fluorophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide has a molecular weight of 493.76 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43934234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).