[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methyl-2-piperidin-1-ylpropyl)carbamate

C16H22BrF3N4O2 — CID 118387225

IUPAC[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methyl-2-piperidin-1-ylpropyl)carbamate
SMILESCC(C)(CNC(=O)Oc1nc(Br)c(C(F)(F)F)cc1N)N1CCCCC1
InChIInChI=1S/C16H22BrF3N4O2/c1-15(2,24-6-4-3-5-7-24)9-22-14(25)26-13-11(21)8-10(12(17)23-13)16(18,19)20/h8H,3-7,9,21H2,1-2H3,(H,22,25)
InChIKeyWZLPSUIWYQCDFC-UHFFFAOYSA-N
MW439.28 g/mol
LogP3.80
Rot. Bonds4

About [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methyl-2-piperidin-1-ylpropyl)carbamate

[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methyl-2-piperidin-1-ylpropyl)carbamate (PubChem CID 118387225) has the molecular formula C16H22BrF3N4O2 and a molecular weight of 439.28 g/mol. Its IUPAC name is [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methyl-2-piperidin-1-ylpropyl)carbamate.

Molecular Properties

Compound Name[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methyl-2-piperidin-1-ylpropyl)carbamate
PubChem CID118387225
Molecular FormulaC16H22BrF3N4O2
Molecular Weight439.28 g/mol
Exact Mass438.09
IUPAC Name[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methyl-2-piperidin-1-ylpropyl)carbamate
SMILESCC(C)(CNC(=O)Oc1nc(Br)c(C(F)(F)F)cc1N)N1CCCCC1
InChIInChI=1S/C16H22BrF3N4O2/c1-15(2,24-6-4-3-5-7-24)9-22-14(25)26-13-11(21)8-10(12(17)23-13)16(18,19)20/h8H,3-7,9,21H2,1-2H3,(H,22,25)
InChIKeyWZLPSUIWYQCDFC-UHFFFAOYSA-N
XLogP3.80
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.28
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

US11440899, Example 14
CID 138562174
methyl N-[6-bromo-2-(trifluoromethoxy)pyridin-3-yl]carbamate
CID 121278855
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 118387194
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamate
CID 118387195
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]carbamate
CID 118387196
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate
CID 118387200
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[[(2R)-oxolan-2-yl]methyl]carbamate
CID 118387214
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)carbamate
CID 118387215
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[(2-methyloxolan-2-yl)methyl]carbamate
CID 118387218
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-hydroxy-2-methylpropyl)carbamate
CID 118387219
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3-methyl-2-oxobutyl)carbamate
CID 118387220
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[2-(dimethylamino)-2-phenylethyl]carbamate
CID 118387221

Frequently Asked Questions

What is the IUPAC name of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methyl-2-piperidin-1-ylpropyl)carbamate?
The IUPAC name of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methyl-2-piperidin-1-ylpropyl)carbamate (CID 118387225) is [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methyl-2-piperidin-1-ylpropyl)carbamate.
What is the SMILES notation for [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methyl-2-piperidin-1-ylpropyl)carbamate?
The canonical SMILES for [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methyl-2-piperidin-1-ylpropyl)carbamate is CC(C)(CNC(=O)Oc1nc(Br)c(C(F)(F)F)cc1N)N1CCCCC1.
What is the InChIKey of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methyl-2-piperidin-1-ylpropyl)carbamate?
The InChIKey is WZLPSUIWYQCDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrF3N4O2/c1-15(2,24-6-4-3-5-7-24)9-22-14(25)26-13-11(21)8-10(12(17)23-13)16(18,19)20/h8H,3-7,9,21H2,1-2H3,(H,22,25).
What are the key properties of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methyl-2-piperidin-1-ylpropyl)carbamate?
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methyl-2-piperidin-1-ylpropyl)carbamate has a molecular weight of 439.28 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methyl-2-piperidin-1-ylpropyl)carbamate is sourced from PubChem (CID 118387225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).