(3S)-N-(2-bromophenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide

C21H23BrN2O2 — CID 94010502

IUPAC(3S)-N-(2-bromophenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
SMILESCc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)Nc3ccccc3Br)C2)c1
InChIInChI=1S/C21H23BrN2O2/c1-14-10-15(2)12-17(11-14)21(26)24-9-5-6-16(13-24)20(25)23-19-8-4-3-7-18(19)22/h3-4,7-8,10-12,16H,5-6,9,13H2,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyYYXMMXNLDBVMIN-INIZCTEOSA-N
MW415.33 g/mol
LogP4.56
Rot. Bonds3

About (3S)-N-(2-bromophenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide

(3S)-N-(2-bromophenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide (PubChem CID 94010502) has the molecular formula C21H23BrN2O2 and a molecular weight of 415.33 g/mol. Its IUPAC name is (3S)-N-(2-bromophenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-bromophenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
PubChem CID94010502
Molecular FormulaC21H23BrN2O2
Molecular Weight415.33 g/mol
Exact Mass414.09
IUPAC Name(3S)-N-(2-bromophenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
SMILESCc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)Nc3ccccc3Br)C2)c1
InChIInChI=1S/C21H23BrN2O2/c1-14-10-15(2)12-17(11-14)21(26)24-9-5-6-16(13-24)20(25)23-19-8-4-3-7-18(19)22/h3-4,7-8,10-12,16H,5-6,9,13H2,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyYYXMMXNLDBVMIN-INIZCTEOSA-N
XLogP4.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-aminophenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119422003
(3R)-1-(3,5-dimethylbenzoyl)-N-(2,5-dimethylphenyl)piperidine-3-carboxamide
CID 94082819
(3S)-N-(4-bromo-3-methylphenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94082833
(3S)-N-(4-acetamidophenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94082860
(3R)-N-(4-chloro-2-methylphenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94082776
N-(2,4-dimethoxyphenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 50803885
N-(2-bromo-4-methylphenyl)-1-(furan-3-carbonyl)piperidine-3-carboxamide
CID 42948198
1-(3,5-dimethylbenzoyl)-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 46489523
(3R)-N-cyclooctyl-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94082784
2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]phenyl]acetic acid
CID 119218307
CID 89186217
CID 89186217
N-(4,5-dihydro-1,3-thiazol-2-yl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 51083875

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-bromophenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-bromophenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide (CID 94010502) is (3S)-N-(2-bromophenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-bromophenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-bromophenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide is Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)Nc3ccccc3Br)C2)c1.
What is the InChIKey of (3S)-N-(2-bromophenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide?
The InChIKey is YYXMMXNLDBVMIN-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23BrN2O2/c1-14-10-15(2)12-17(11-14)21(26)24-9-5-6-16(13-24)20(25)23-19-8-4-3-7-18(19)22/h3-4,7-8,10-12,16H,5-6,9,13H2,1-2H3,(H,23,25)/t16-/m0/s1.
What are the key properties of (3S)-N-(2-bromophenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide?
(3S)-N-(2-bromophenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide has a molecular weight of 415.33 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-bromophenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 94010502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).