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1-(butan-2-yl)-N-ethyl-4-oxo-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-1,4-dihydropyridine-3-carboxamide

ChemBase ID: 410380
Molecular Formular: C24H29F3N4O3
Molecular Mass: 478.5072696
Monoisotopic Mass: 478.21917547
SMILES and InChIs

SMILES:
c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC)C(=O)N1CCN(c2cc(C(F)(F)F)ccc2)CC1
Canonical SMILES:
CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C(CC)C
InChI:
InChI=1S/C24H29F3N4O3/c1-4-16(3)31-14-19(22(33)28-5-2)21(32)20(15-31)23(34)30-11-9-29(10-12-30)18-8-6-7-17(13-18)24(25,26)27/h6-8,13-16H,4-5,9-12H2,1-3H3,(H,28,33)
InChIKey:
KEXQMOQXNPZDCR-UHFFFAOYSA-N

Cite this record

CBID:410380 http://www.chembase.cn/molecule-410380.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(butan-2-yl)-N-ethyl-4-oxo-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-1,4-dihydropyridine-3-carboxamide
IUPAC Traditional name
N-ethyl-4-oxo-1-(sec-butyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyridine-3-carboxamide
Synonyms
1-sec-butyl-N-ethyl-4-oxo-5-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-1,4-dihydro-3-pyridinecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.337007  H Acceptors
H Donor LogD (pH = 5.5) 3.156741 
LogD (pH = 7.4) 3.1572242  Log P 3.1572304 
Molar Refractivity 124.3565 cm3 Polarizability 45.56017 Å3
Polar Surface Area 72.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.44  LOG S -6.69 
Polar Surface Area 74.65 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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