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5-methyl-3-(thiophen-3-ylmethyl)-5-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

ChemBase ID: 340200
Molecular Formular: C22H24F3N3O2S
Molecular Mass: 451.5050696
Monoisotopic Mass: 451.15413268
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

Cite this record

CBID:340200 http://www.chembase.cn/molecule-340200.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-3-(thiophen-3-ylmethyl)-5-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
IUPAC Traditional name
5-methyl-3-(thiophen-3-ylmethyl)-5-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
Synonyms
5-methyl-3-(3-thienylmethyl)-5-{1-[3-(trifluoromethyl)benzyl]-4-piperidinyl}-2,4-imidazolidinedione

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.387079  H Acceptors
H Donor LogD (pH = 5.5) 1.7448095 
LogD (pH = 7.4) 3.4733932  Log P 4.012821 
Molar Refractivity 112.9752 cm3 Polarizability 42.412228 Å3
Polar Surface Area 52.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.11  LOG S -6.12 
Polar Surface Area 52.65 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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