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5-methyl-3-(thiophen-3-ylmethyl)-5-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
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ChemBase ID:
340200
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Molecular Formular:
C22H24F3N3O2S
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Molecular Mass:
451.5050696
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Monoisotopic Mass:
451.15413268
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SMILES and InChIs
SMILES:
N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(C(F)(F)F)ccc2)CC1)C)Cc1cscc1
Canonical SMILES:
O=C1NC(C(=O)N1Cc1cscc1)(C)C1CCN(CC1)Cc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C22H24F3N3O2S/c1-21(19(29)28(20(30)26-21)13-16-7-10-31-14-16)17-5-8-27(9-6-17)12-15-3-2-4-18(11-15)22(23,24)25/h2-4,7,10-11,14,17H,5-6,8-9,12-13H2,1H3,(H,26,30)
InChIKey:
QOLBQEASAZAOBM-UHFFFAOYSA-N
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Cite this record
CBID:340200 http://www.chembase.cn/molecule-340200.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-methyl-3-(thiophen-3-ylmethyl)-5-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
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IUPAC Traditional name
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5-methyl-3-(thiophen-3-ylmethyl)-5-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
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Synonyms
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5-methyl-3-(3-thienylmethyl)-5-{1-[3-(trifluoromethyl)benzyl]-4-piperidinyl}-2,4-imidazolidinedione
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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11.387079
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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1.7448095
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LogD (pH = 7.4)
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3.4733932
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Log P
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4.012821
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Molar Refractivity
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112.9752 cm3
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Polarizability
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42.412228 Å3
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Polar Surface Area
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52.65 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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4.11
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LOG S
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-6.12
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Polar Surface Area
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52.65 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent