(2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide

C17H22BrFN2O — CID 120629500

IUPAC(2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide
SMILESC=CCN(Cc1cc(Br)ccc1F)C(=O)[C@H]1CCN[C@@H](C)C1
InChIInChI=1S/C17H22BrFN2O/c1-3-8-21(11-14-10-15(18)4-5-16(14)19)17(22)13-6-7-20-12(2)9-13/h3-5,10,12-13,20H,1,6-9,11H2,2H3/t12-,13-/m0/s1
InChIKeyORWSHYPEAQVVNL-STQMWFEESA-N
MW369.28 g/mol
LogP3.49
Rot. Bonds5

About (2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide

(2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide (PubChem CID 120629500) has the molecular formula C17H22BrFN2O and a molecular weight of 369.28 g/mol. Its IUPAC name is (2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide
PubChem CID120629500
Molecular FormulaC17H22BrFN2O
Molecular Weight369.28 g/mol
Exact Mass368.09
IUPAC Name(2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide
SMILESC=CCN(Cc1cc(Br)ccc1F)C(=O)[C@H]1CCN[C@@H](C)C1
InChIInChI=1S/C17H22BrFN2O/c1-3-8-21(11-14-10-15(18)4-5-16(14)19)17(22)13-6-7-20-12(2)9-13/h3-5,10,12-13,20H,1,6-9,11H2,2H3/t12-,13-/m0/s1
InChIKeyORWSHYPEAQVVNL-STQMWFEESA-N
XLogP3.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-N-[(2-fluorophenyl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide;hydrochloride
CID 120625240
(2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethylpiperidine-4-carboxamide
CID 120629624
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide
CID 119764011
(2S,4S)-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide
CID 120618136
(2S,4S)-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide;hydrochloride
CID 120618135
cis-(1R,3S)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylcyclopentane-1-carboxamide
CID 124683545
N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enyl-2-thiomorpholin-3-ylacetamide
CID 119938340
1-[(5-bromo-2-fluorophenyl)methyl]-3-(2-oxopiperidin-4-yl)-1-prop-2-enylurea
CID 167820044
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylpiperidine-2-carboxamide;hydrochloride
CID 119312649
2-[(5-bromo-2-fluorophenyl)methyl-prop-2-enylamino]propanoic acid
CID 119135107
(2S,4S)-N-(5-bromo-2-fluorophenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120620445
(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 119312640

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide?
The IUPAC name of (2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide (CID 120629500) is (2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide?
The canonical SMILES for (2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide is C=CCN(Cc1cc(Br)ccc1F)C(=O)[C@H]1CCN[C@@H](C)C1.
What is the InChIKey of (2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide?
The InChIKey is ORWSHYPEAQVVNL-STQMWFEESA-N. The full InChI is InChI=1S/C17H22BrFN2O/c1-3-8-21(11-14-10-15(18)4-5-16(14)19)17(22)13-6-7-20-12(2)9-13/h3-5,10,12-13,20H,1,6-9,11H2,2H3/t12-,13-/m0/s1.
What are the key properties of (2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide?
(2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide has a molecular weight of 369.28 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide is sourced from PubChem (CID 120629500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).