(3S)-N-(2-bromo-5-chloro-4-methylphenyl)piperidine-3-carboxamide

C13H16BrClN2O — CID 104723644

IUPAC(3S)-N-(2-bromo-5-chloro-4-methylphenyl)piperidine-3-carboxamide
SMILESCc1cc(Br)c(NC(=O)[C@H]2CCCNC2)cc1Cl
InChIInChI=1S/C13H16BrClN2O/c1-8-5-10(14)12(6-11(8)15)17-13(18)9-3-2-4-16-7-9/h5-6,9,16H,2-4,7H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyYWDKKPKWYQVIPI-VIFPVBQESA-N
MW331.64 g/mol
LogP3.35
Rot. Bonds2

About (3S)-N-(2-bromo-5-chloro-4-methylphenyl)piperidine-3-carboxamide

(3S)-N-(2-bromo-5-chloro-4-methylphenyl)piperidine-3-carboxamide (PubChem CID 104723644) has the molecular formula C13H16BrClN2O and a molecular weight of 331.64 g/mol. Its IUPAC name is (3S)-N-(2-bromo-5-chloro-4-methylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-bromo-5-chloro-4-methylphenyl)piperidine-3-carboxamide
PubChem CID104723644
Molecular FormulaC13H16BrClN2O
Molecular Weight331.64 g/mol
Exact Mass330.01
IUPAC Name(3S)-N-(2-bromo-5-chloro-4-methylphenyl)piperidine-3-carboxamide
SMILESCc1cc(Br)c(NC(=O)[C@H]2CCCNC2)cc1Cl
InChIInChI=1S/C13H16BrClN2O/c1-8-5-10(14)12(6-11(8)15)17-13(18)9-3-2-4-16-7-9/h5-6,9,16H,2-4,7H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyYWDKKPKWYQVIPI-VIFPVBQESA-N
XLogP3.35
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide
CID 29294269
N-(2-bromo-4-chlorophenyl)piperidine-3-carboxamide
CID 81263705
N-(4-bromo-2-chlorophenyl)piperidine-3-carboxamide
CID 43347399
(3R)-N-(2,5-dibromophenyl)piperidine-3-carboxamide
CID 81124356
N-(2-bromo-5-chloro-4-methylphenyl)-4,4-difluorocyclohexane-1-carboxamide
CID 104723881
N-(5-chloro-2,4-dimethoxyphenyl)piperidine-3-carboxamide;hydrochloride
CID 119265918
N-(2-chloro-4-methylphenyl)piperidine-3-carboxamide;hydrochloride
CID 119262654
(3S)-N-(4-bromo-2,6-dimethylphenyl)piperidine-3-carboxamide
CID 28562759
N-(2,3,4-trimethylphenyl)piperidine-3-carboxamide
CID 115159866
(3R)-N-(2-chloro-4-fluorophenyl)piperidine-3-carboxamide
CID 29080451
N-(4,5-dimethoxy-2-methylphenyl)piperidine-3-carboxamide
CID 43708041
(3S)-N-(2,4,6-tribromophenyl)piperidine-3-carboxamide
CID 28992192

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-bromo-5-chloro-4-methylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-bromo-5-chloro-4-methylphenyl)piperidine-3-carboxamide (CID 104723644) is (3S)-N-(2-bromo-5-chloro-4-methylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-bromo-5-chloro-4-methylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-bromo-5-chloro-4-methylphenyl)piperidine-3-carboxamide is Cc1cc(Br)c(NC(=O)[C@H]2CCCNC2)cc1Cl.
What is the InChIKey of (3S)-N-(2-bromo-5-chloro-4-methylphenyl)piperidine-3-carboxamide?
The InChIKey is YWDKKPKWYQVIPI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16BrClN2O/c1-8-5-10(14)12(6-11(8)15)17-13(18)9-3-2-4-16-7-9/h5-6,9,16H,2-4,7H2,1H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (3S)-N-(2-bromo-5-chloro-4-methylphenyl)piperidine-3-carboxamide?
(3S)-N-(2-bromo-5-chloro-4-methylphenyl)piperidine-3-carboxamide has a molecular weight of 331.64 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-bromo-5-chloro-4-methylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 104723644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).