(3S)-N-benzyl-1-(4-bromobenzoyl)-3-methylpiperidine-3-carboxamide

C21H23BrN2O2 — CID 95087595

IUPAC(3S)-N-benzyl-1-(4-bromobenzoyl)-3-methylpiperidine-3-carboxamide
SMILESC[C@]1(C(=O)NCc2ccccc2)CCCN(C(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C21H23BrN2O2/c1-21(20(26)23-14-16-6-3-2-4-7-16)12-5-13-24(15-21)19(25)17-8-10-18(22)11-9-17/h2-4,6-11H,5,12-15H2,1H3,(H,23,26)/t21-/m0/s1
InChIKeyCRAPQQIFVNIEEY-NRFANRHFSA-N
MW415.33 g/mol
LogP4.01
Rot. Bonds4

About (3S)-N-benzyl-1-(4-bromobenzoyl)-3-methylpiperidine-3-carboxamide

(3S)-N-benzyl-1-(4-bromobenzoyl)-3-methylpiperidine-3-carboxamide (PubChem CID 95087595) has the molecular formula C21H23BrN2O2 and a molecular weight of 415.33 g/mol. Its IUPAC name is (3S)-N-benzyl-1-(4-bromobenzoyl)-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-benzyl-1-(4-bromobenzoyl)-3-methylpiperidine-3-carboxamide
PubChem CID95087595
Molecular FormulaC21H23BrN2O2
Molecular Weight415.33 g/mol
Exact Mass414.09
IUPAC Name(3S)-N-benzyl-1-(4-bromobenzoyl)-3-methylpiperidine-3-carboxamide
SMILESC[C@]1(C(=O)NCc2ccccc2)CCCN(C(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C21H23BrN2O2/c1-21(20(26)23-14-16-6-3-2-4-7-16)12-5-13-24(15-21)19(25)17-8-10-18(22)11-9-17/h2-4,6-11H,5,12-15H2,1H3,(H,23,26)/t21-/m0/s1
InChIKeyCRAPQQIFVNIEEY-NRFANRHFSA-N
XLogP4.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-3-methyl-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 53117158
(3S)-1-(4-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087327
1-N,3-N-dibenzyl-3-methylpiperidine-1,3-dicarboxamide
CID 53117404
(3R)-N-benzyl-1-(3-fluorobenzoyl)-3-methylpiperidine-3-carboxamide
CID 95087628
1-(4-fluorobenzoyl)-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117206
(3R)-1-(4-fluorobenzoyl)-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087682
(3R)-N-benzyl-3-methyl-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 95087584
(3S)-3-N-benzyl-1-N-(2-bromophenyl)-3-methylpiperidine-1,3-dicarboxamide
CID 95088063
N-benzyl-1-butanoyl-3-methylpiperidine-3-carboxamide
CID 53011171
(3R)-N-benzyl-1-butanoyl-3-methylpiperidine-3-carboxamide
CID 93071246
N-[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-3-methylpiperidine-3-carboxamide
CID 53117113
(3R)-N-benzyl-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide
CID 93071245

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-1-(4-bromobenzoyl)-3-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-benzyl-1-(4-bromobenzoyl)-3-methylpiperidine-3-carboxamide (CID 95087595) is (3S)-N-benzyl-1-(4-bromobenzoyl)-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-benzyl-1-(4-bromobenzoyl)-3-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-benzyl-1-(4-bromobenzoyl)-3-methylpiperidine-3-carboxamide is C[C@]1(C(=O)NCc2ccccc2)CCCN(C(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of (3S)-N-benzyl-1-(4-bromobenzoyl)-3-methylpiperidine-3-carboxamide?
The InChIKey is CRAPQQIFVNIEEY-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23BrN2O2/c1-21(20(26)23-14-16-6-3-2-4-7-16)12-5-13-24(15-21)19(25)17-8-10-18(22)11-9-17/h2-4,6-11H,5,12-15H2,1H3,(H,23,26)/t21-/m0/s1.
What are the key properties of (3S)-N-benzyl-1-(4-bromobenzoyl)-3-methylpiperidine-3-carboxamide?
(3S)-N-benzyl-1-(4-bromobenzoyl)-3-methylpiperidine-3-carboxamide has a molecular weight of 415.33 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-1-(4-bromobenzoyl)-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 95087595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).