N-[(3R,4S)-1-[2-(4-Ethyl-5-oxotetrazol-1-yl)ethyl]-3-methylpiperidin-4-yl]-N-(2-fluorophenyl)-2-methoxyacetamide;hydrochloride

HCID 60671

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Basic information

CAS: 117268-95-8
Standard SMILES: CCn1nnn(CCN2CC[C@H](N(C(=O)COC)c3ccccc3F)[C@H](C)C2)c1=O.Cl
InChIKey: VHXNDLUDRKRBCQ-KALLACGZSA-N
Molecular formula: C20H30ClFN6O3
Average molar mass: 456.9 g/mol
Monoisotopic mass: 456.2051947

Names & identifiers

Preferred name: N-[(3R,4S)-1-[2-(4-Ethyl-5-oxotetrazol-1-yl)ethyl]-3-methylpiperidin-4-yl]-N-(2-fluorophenyl)-2-methoxyacetamide;hydrochloride
IUPAC: N-[(3R,4S)-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methylpiperidin-4-yl]-N-(2-fluorophenyl)-2-methoxyacetamide;hydrochloride

Names & synonyms

Brifentanil (hydrochloride)SCHEMBL122762DTXSID70922381ANQ-3331N-[(3R,4S)-1-[2-(4-Ethyl-5-oxotetrazol-1-yl)ethyl]-3-methylpiperidin-4-yl]-N-(2-fluorophenyl)-2-methoxyacetamide;hydrochlorideN-{(3R,4S)-1-[2-(4-Ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl]-3-methylpiperidin-4-yl}-N-(2-fluorophenyl)-2-methoxyacetamide--hydrogen chloride (1/1)N-{1-[2-(4-Ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl]-3-methylpiperidin-4-yl}-N-(2-fluorophenyl)-2-methoxyacetamide--hydrogen chloride (1/1)

Database identifiers

CAS: 117268-95-8
PubChem CID: 60671
DTXSID: DTXSID70922381

Properties

Computed structural properties

Topological polar surface area: 81.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 8
Heavy atoms: 31
Formal charge: 0
Complexity: 636

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