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

C21H18BrCl2FN4O2 — CID 43934658

IUPACN-(4-bromo-2-fluorophenyl)-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1F)C1CCCN(Cc2nc(-c3ccc(Cl)cc3Cl)no2)C1
InChIInChI=1S/C21H18BrCl2FN4O2/c22-13-3-6-18(17(25)8-13)26-21(30)12-2-1-7-29(10-12)11-19-27-20(28-31-19)15-5-4-14(23)9-16(15)24/h3-6,8-9,12H,1-2,7,10-11H2,(H,26,30)
InChIKeyPHHINOANOYSDHG-UHFFFAOYSA-N
MW528.21 g/mol
LogP5.80
Rot. Bonds5

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

N-(4-bromo-2-fluorophenyl)-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (PubChem CID 43934658) has the molecular formula C21H18BrCl2FN4O2 and a molecular weight of 528.21 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
PubChem CID43934658
Molecular FormulaC21H18BrCl2FN4O2
Molecular Weight528.21 g/mol
Exact Mass526.00
IUPAC NameN-(4-bromo-2-fluorophenyl)-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1F)C1CCCN(Cc2nc(-c3ccc(Cl)cc3Cl)no2)C1
InChIInChI=1S/C21H18BrCl2FN4O2/c22-13-3-6-18(17(25)8-13)26-21(30)12-2-1-7-29(10-12)11-19-27-20(28-31-19)15-5-4-14(23)9-16(15)24/h3-6,8-9,12H,1-2,7,10-11H2,(H,26,30)
InChIKeyPHHINOANOYSDHG-UHFFFAOYSA-N
XLogP5.80
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.21
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-2-fluorophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934234
N-(4-bromo-2-fluorophenyl)-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931691
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 43934529
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 43934524
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(morpholine-4-carbonyl)phenyl]piperidine-3-carboxamide
CID 43934666
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934663
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 43934579
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43934860
ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate
CID 43934750
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-3-carboxamide
CID 43934580
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43932854
ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
CID 43934749

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (CID 43934658) is N-(4-bromo-2-fluorophenyl)-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is O=C(Nc1ccc(Br)cc1F)C1CCCN(Cc2nc(-c3ccc(Cl)cc3Cl)no2)C1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The InChIKey is PHHINOANOYSDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrCl2FN4O2/c22-13-3-6-18(17(25)8-13)26-21(30)12-2-1-7-29(10-12)11-19-27-20(28-31-19)15-5-4-14(23)9-16(15)24/h3-6,8-9,12H,1-2,7,10-11H2,(H,26,30).
What are the key properties of N-(4-bromo-2-fluorophenyl)-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
N-(4-bromo-2-fluorophenyl)-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide has a molecular weight of 528.21 g/mol, XLogP of 5.80, 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-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43934658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).