(2S,4S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride

C14H19BrClFN2O — CID 120624298

IUPAC(2S,4S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)NCc2ccc(F)cc2Br)CCN1.Cl
InChIInChI=1S/C14H18BrFN2O.ClH/c1-9-6-10(4-5-17-9)14(19)18-8-11-2-3-12(16)7-13(11)15;/h2-3,7,9-10,17H,4-6,8H2,1H3,(H,18,19);1H/t9-,10-;/m0./s1
InChIKeyUIYVOUDNJAKXEB-IYPAPVHQSA-N
MW365.67 g/mol
LogP3.01
Rot. Bonds3

About (2S,4S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride

(2S,4S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride (PubChem CID 120624298) has the molecular formula C14H19BrClFN2O and a molecular weight of 365.67 g/mol. Its IUPAC name is (2S,4S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
PubChem CID120624298
Molecular FormulaC14H19BrClFN2O
Molecular Weight365.67 g/mol
Exact Mass364.04
IUPAC Name(2S,4S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)NCc2ccc(F)cc2Br)CCN1.Cl
InChIInChI=1S/C14H18BrFN2O.ClH/c1-9-6-10(4-5-17-9)14(19)18-8-11-2-3-12(16)7-13(11)15;/h2-3,7,9-10,17H,4-6,8H2,1H3,(H,18,19);1H/t9-,10-;/m0./s1
InChIKeyUIYVOUDNJAKXEB-IYPAPVHQSA-N
XLogP3.01
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.67
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,4S)-N-[(2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 120617128
(2S,4S)-N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120637776
(2S,4S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 120630600
N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 106740349
(2S,4S)-N-[2-(4-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120616696
N-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 106738652
(2S,4S)-N-[(2-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 120616660
(2S,4S)-N-[3-[(4-fluorobenzoyl)amino]propyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120632447
(2S,4S)-N-[2-(3-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120618703
(2S,4S)-N-benzyl-2-methylpiperidine-4-carboxamide
CID 120616011
N-benzyl-2-methylpiperidine-4-carboxamide
CID 106738530
N-[[2-(methoxymethyl)phenyl]methyl]-2-methylpiperidine-4-carboxamide
CID 106739192

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride (CID 120624298) is (2S,4S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride is C[C@H]1C[C@@H](C(=O)NCc2ccc(F)cc2Br)CCN1.Cl.
What is the InChIKey of (2S,4S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is UIYVOUDNJAKXEB-IYPAPVHQSA-N. The full InChI is InChI=1S/C14H18BrFN2O.ClH/c1-9-6-10(4-5-17-9)14(19)18-8-11-2-3-12(16)7-13(11)15;/h2-3,7,9-10,17H,4-6,8H2,1H3,(H,18,19);1H/t9-,10-;/m0./s1.
What are the key properties of (2S,4S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
(2S,4S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 365.67 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120624298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).