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5-[(3-fluorophenyl)methyl]-5-{1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-3-(2-methoxyethyl)imidazolidine-2,4-dione

ChemBase ID: 321864
Molecular Formular: C27H29F2N3O4
Molecular Mass: 497.5336664
Monoisotopic Mass: 497.21261286
SMILES and InChIs

SMILES:
N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1)CCOC
Canonical SMILES:
COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)/C=C/c1ccc(cc1)F
InChI:
InChI=1S/C27H29F2N3O4/c1-36-16-15-32-25(34)27(30-26(32)35,18-20-3-2-4-23(29)17-20)21-11-13-31(14-12-21)24(33)10-7-19-5-8-22(28)9-6-19/h2-10,17,21H,11-16,18H2,1H3,(H,30,35)/b10-7+
InChIKey:
MIDNKJLCXKHBFX-JXMROGBWSA-N

Cite this record

CBID:321864 http://www.chembase.cn/molecule-321864.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(3-fluorophenyl)methyl]-5-{1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-3-(2-methoxyethyl)imidazolidine-2,4-dione
IUPAC Traditional name
5-[(3-fluorophenyl)methyl]-5-{1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-3-(2-methoxyethyl)imidazolidine-2,4-dione
Synonyms
5-(3-fluorobenzyl)-5-{1-[(2E)-3-(4-fluorophenyl)-2-propenoyl]-4-piperidinyl}-3-(2-methoxyethyl)-2,4-imidazolidinedione

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11206691 external link Add to cart
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 10.755462  H Acceptors
H Donor LogD (pH = 5.5) 3.3866625 
LogD (pH = 7.4) 3.3864763  Log P 3.3866656 
Molar Refractivity 131.4532 cm3 Polarizability 49.632626 Å3
Polar Surface Area 78.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.37  LOG S -6.59 
Polar Surface Area 78.95 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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