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N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide; acetic acid
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ChemBase ID:
132802
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Molecular Formular:
C19H24F6N2O5
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Molecular Mass:
474.3946792
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Monoisotopic Mass:
474.1589412
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SMILES and InChIs
SMILES:
CC(=O)O.c1cc(c(cc1OCC(F)(F)F)C(=O)NCC1CCCCN1)OCC(F)(F)F
Canonical SMILES:
O=C(c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)NCC1CCCCN1.CC(=O)O
InChI:
InChI=1S/C17H20F6N2O3.C2H4O2/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11;1-2(3)4/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26);1H3,(H,3,4)
InChIKey:
RKXNZRPQSOPPRN-UHFFFAOYSA-N
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Cite this record
CBID:132802 http://www.chembase.cn/molecule-132802.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide; acetic acid
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IUPAC Traditional name
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Synonyms
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N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide; acetic acid
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N-(2-Piperidylmethyl)-2,5-bis-(2,2,2-trifluoroethoxy)benzamide acetate salt
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Flecainide acetate salt
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CAS Number
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EC Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.681352
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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4.944676E-4
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LogD (pH = 7.4)
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1.0079992
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Log P
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3.1881418
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Molar Refractivity
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88.3963 cm3
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Polarizability
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32.706814 Å3
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Polar Surface Area
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59.59 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
F6777
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Biochem/physiol Actions Class IC antiarrhythmic agent; sodium channel blocker |
PATENTS
PATENTS
PubChem Patent
Google Patent