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(1R,3S)-N1,N1,2,2,3-pentamethyl-N3-{[2-(trifluoromethyl)phenyl]methyl}cyclopentane-1,3-dicarboxamide
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ChemBase ID:
340559
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Molecular Formular:
C20H27F3N2O2
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Molecular Mass:
384.4357896
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Monoisotopic Mass:
384.20246277
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SMILES and InChIs
SMILES:
C1([C@@](C(=O)NCc2c(C(F)(F)F)cccc2)(CC[C@H]1C(=O)N(C)C)C)(C)C
Canonical SMILES:
O=C([C@@H]1CC[C@](C1(C)C)(C)C(=O)NCc1ccccc1C(F)(F)F)N(C)C
InChI:
InChI=1S/C20H27F3N2O2/c1-18(2)15(16(26)25(4)5)10-11-19(18,3)17(27)24-12-13-8-6-7-9-14(13)20(21,22)23/h6-9,15H,10-12H2,1-5H3,(H,24,27)/t15-,19+/m0/s1
InChIKey:
PZEHSYQXNPMKSO-HNAYVOBHSA-N
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Cite this record
CBID:340559 http://www.chembase.cn/molecule-340559.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,3S)-N1,N1,2,2,3-pentamethyl-N3-{[2-(trifluoromethyl)phenyl]methyl}cyclopentane-1,3-dicarboxamide
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IUPAC Traditional name
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(1R,3S)-N1,N1,2,2,3-pentamethyl-N3-{[2-(trifluoromethyl)phenyl]methyl}cyclopentane-1,3-dicarboxamide
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Synonyms
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(1S*,3R*)-N~3~,N~3~,1,2,2-pentamethyl-N~1~-[2-(trifluoromethyl)benzyl]-1,3-cyclopentanedicarboxamide
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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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14.114762
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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3.4708762
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LogD (pH = 7.4)
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3.4708774
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Log P
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3.4708774
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Molar Refractivity
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97.9303 cm3
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Polarizability
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37.002228 Å3
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Polar Surface Area
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49.41 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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2
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H Donor
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1
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Log P
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2.61
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LOG S
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-4.23
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Polar Surface Area
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49.41 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