N-[1-(4-bromophenyl)ethyl]-1-(4-chlorobenzoyl)piperidine-3-carboxamide

C21H22BrClN2O2 — CID 112761911

IUPACN-[1-(4-bromophenyl)ethyl]-1-(4-chlorobenzoyl)piperidine-3-carboxamide
SMILESCC(NC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1ccc(Br)cc1
InChIInChI=1S/C21H22BrClN2O2/c1-14(15-4-8-18(22)9-5-15)24-20(26)17-3-2-12-25(13-17)21(27)16-6-10-19(23)11-7-16/h4-11,14,17H,2-3,12-13H2,1H3,(H,24,26)
InChIKeyBYECSBQEQRVMGW-UHFFFAOYSA-N
MW449.78 g/mol
LogP4.83
Rot. Bonds4

About N-[1-(4-bromophenyl)ethyl]-1-(4-chlorobenzoyl)piperidine-3-carboxamide

N-[1-(4-bromophenyl)ethyl]-1-(4-chlorobenzoyl)piperidine-3-carboxamide (PubChem CID 112761911) has the molecular formula C21H22BrClN2O2 and a molecular weight of 449.78 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-1-(4-chlorobenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-1-(4-chlorobenzoyl)piperidine-3-carboxamide
PubChem CID112761911
Molecular FormulaC21H22BrClN2O2
Molecular Weight449.78 g/mol
Exact Mass448.06
IUPAC NameN-[1-(4-bromophenyl)ethyl]-1-(4-chlorobenzoyl)piperidine-3-carboxamide
SMILESCC(NC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1ccc(Br)cc1
InChIInChI=1S/C21H22BrClN2O2/c1-14(15-4-8-18(22)9-5-15)24-20(26)17-3-2-12-25(13-17)21(27)16-6-10-19(23)11-7-16/h4-11,14,17H,2-3,12-13H2,1H3,(H,24,26)
InChIKeyBYECSBQEQRVMGW-UHFFFAOYSA-N
XLogP4.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.78
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide
CID 41079088
(3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 51923958
1-(4-chlorobenzoyl)-N-(1-hydroxypropan-2-yl)piperidine-3-carboxamide
CID 78856900
N-[1-(3,4-difluorophenyl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18103430
(3S)-1-(4-chlorobenzoyl)-N-[(1R)-1-thiophen-2-ylethyl]piperidine-3-carboxamide
CID 31109673
2-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 119170132
N-[1-(4-bromophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 42885431
N-benzhydryl-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 3410633
N-[1-(3-chlorophenyl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18103394
N-[1-(3-bromophenyl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 55577882
tert-butyl 3-[1-(4-bromophenyl)ethylcarbamoyl]piperidine-1-carboxylate
CID 24515347
1-(4-chlorobenzoyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 24683038

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-1-(4-chlorobenzoyl)piperidine-3-carboxamide?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-1-(4-chlorobenzoyl)piperidine-3-carboxamide (CID 112761911) is N-[1-(4-bromophenyl)ethyl]-1-(4-chlorobenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-1-(4-chlorobenzoyl)piperidine-3-carboxamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-1-(4-chlorobenzoyl)piperidine-3-carboxamide is CC(NC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-1-(4-chlorobenzoyl)piperidine-3-carboxamide?
The InChIKey is BYECSBQEQRVMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClN2O2/c1-14(15-4-8-18(22)9-5-15)24-20(26)17-3-2-12-25(13-17)21(27)16-6-10-19(23)11-7-16/h4-11,14,17H,2-3,12-13H2,1H3,(H,24,26).
What are the key properties of N-[1-(4-bromophenyl)ethyl]-1-(4-chlorobenzoyl)piperidine-3-carboxamide?
N-[1-(4-bromophenyl)ethyl]-1-(4-chlorobenzoyl)piperidine-3-carboxamide has a molecular weight of 449.78 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-1-(4-chlorobenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 112761911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).