N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxopyridine-3-carboxamide

C21H22F3N3O2 — CID 129083377

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxopyridine-3-carboxamide
SMILESCc1ccc(-n2cc(C(=O)NC3CN4CCC3CC4)ccc2=O)cc1C(F)(F)F
InChIInChI=1S/C21H22F3N3O2/c1-13-2-4-16(10-17(13)21(22,23)24)27-11-15(3-5-19(27)28)20(29)25-18-12-26-8-6-14(18)7-9-26/h2-5,10-11,14,18H,6-9,12H2,1H3,(H,25,29)
InChIKeyOJPDUXMMAIGDHB-UHFFFAOYSA-N
MW405.42 g/mol
LogP2.99
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxopyridine-3-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxopyridine-3-carboxamide (PubChem CID 129083377) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxopyridine-3-carboxamide
PubChem CID129083377
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxopyridine-3-carboxamide
SMILESCc1ccc(-n2cc(C(=O)NC3CN4CCC3CC4)ccc2=O)cc1C(F)(F)F
InChIInChI=1S/C21H22F3N3O2/c1-13-2-4-16(10-17(13)21(22,23)24)27-11-15(3-5-19(27)28)20(29)25-18-12-26-8-6-14(18)7-9-26/h2-5,10-11,14,18H,6-9,12H2,1H3,(H,25,29)
InChIKeyOJPDUXMMAIGDHB-UHFFFAOYSA-N
XLogP2.99
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide
CID 81472016
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methylbenzamide
CID 16793700
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-fluoro-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 45381522
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide
CID 16787826
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-4-(methylamino)benzamide
CID 63210546
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-methylphenyl)benzamide
CID 91404239
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 18775468
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,5-dimethylbenzamide
CID 91948829
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6,7-dihydro-5H-pyrrolizine-2-carboxamide
CID 155568030
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1-benzofuran-6-carboxamide
CID 22481785
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1-benzofuran-6-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxopyridine-3-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxopyridine-3-carboxamide (CID 129083377) is N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxopyridine-3-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxopyridine-3-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxopyridine-3-carboxamide is Cc1ccc(-n2cc(C(=O)NC3CN4CCC3CC4)ccc2=O)cc1C(F)(F)F.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxopyridine-3-carboxamide?
The InChIKey is OJPDUXMMAIGDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-13-2-4-16(10-17(13)21(22,23)24)27-11-15(3-5-19(27)28)20(29)25-18-12-26-8-6-14(18)7-9-26/h2-5,10-11,14,18H,6-9,12H2,1H3,(H,25,29).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxopyridine-3-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxopyridine-3-carboxamide has a molecular weight of 405.42 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 129083377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).