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2-(methylsulfanyl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}benzamide

ChemBase ID: 341463
Molecular Formular: C19H20F3N3OS
Molecular Mass: 395.4418096
Monoisotopic Mass: 395.12791794
SMILES and InChIs

SMILES:
C(=O)(c1c(SC)cccc1)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
Canonical SMILES:
CSc1ccccc1C(=O)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
InChI:
InChI=1S/C19H20F3N3OS/c1-27-16-7-3-2-6-15(16)18(26)24-14-5-4-10-25(12-14)17-9-8-13(11-23-17)19(20,21)22/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H,24,26)
InChIKey:
CLOGDJJXYIPXQC-UHFFFAOYSA-N

Cite this record

CBID:341463 http://www.chembase.cn/molecule-341463.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(methylsulfanyl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}benzamide
IUPAC Traditional name
2-(methylsulfanyl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}benzamide
Synonyms
2-(methylthio)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}benzamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 14023127 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 14.542164  H Acceptors
H Donor LogD (pH = 5.5) 4.1177077 
LogD (pH = 7.4) 4.3027363  Log P 4.3057423 
Molar Refractivity 102.6511 cm3 Polarizability 37.411877 Å3
Polar Surface Area 45.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.72  LOG S -6.92 
Polar Surface Area 45.23 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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