3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]methanone

C23H26F2N2O — CID 58210908

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]methanone
SMILESCC(F)(F)c1ccc(-c2cccc(C(=O)N3CCCC4CCCCC43)n2)cc1
InChIInChI=1S/C23H26F2N2O/c1-23(24,25)18-13-11-16(12-14-18)19-8-4-9-20(26-19)22(28)27-15-5-7-17-6-2-3-10-21(17)27/h4,8-9,11-14,17,21H,2-3,5-7,10,15H2,1H3
InChIKeyXNWZUUPHJZZJLX-UHFFFAOYSA-N
MW384.47 g/mol
LogP5.66
Rot. Bonds3

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]methanone

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]methanone (PubChem CID 58210908) has the molecular formula C23H26F2N2O and a molecular weight of 384.47 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]methanone
PubChem CID58210908
Molecular FormulaC23H26F2N2O
Molecular Weight384.47 g/mol
Exact Mass384.20
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]methanone
SMILESCC(F)(F)c1ccc(-c2cccc(C(=O)N3CCCC4CCCCC43)n2)cc1
InChIInChI=1S/C23H26F2N2O/c1-23(24,25)18-13-11-16(12-14-18)19-8-4-9-20(26-19)22(28)27-15-5-7-17-6-2-3-10-21(17)27/h4,8-9,11-14,17,21H,2-3,5-7,10,15H2,1H3
InChIKeyXNWZUUPHJZZJLX-UHFFFAOYSA-N
XLogP5.66
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.47
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]methanone with MolForge

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Related Compounds

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(4-methylphenyl)-2-pyridinyl]methanone
CID 58210713
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(2,6-difluorophenyl)-2-pyridinyl]methanone
CID 58210834
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(6-fluoro-2-pyridinyl)methanone
CID 113323386
(2-cyclohexylpyrrolidin-1-yl)-(6-fluoro-2-pyridinyl)methanone
CID 115497518
(6-amino-2-pyridinyl)-(2-cyclopentylpyrrolidin-1-yl)methanone;hydrochloride
CID 119999048
[6-(4-tert-butylphenyl)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58211121
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(6-bromo-2-pyridinyl)methanone
CID 113344267
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[6-(propylamino)-2-pyridinyl]methanone
CID 65322102
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(6-hydrazinyl-2-pyridinyl)methanone
CID 65322341
6-(4-tert-butylphenyl)pyridine-2-carboxamide
CID 22557494
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 9489559
1-[6-(4-tert-butylphenyl)-2-pyridinyl]ethanone
CID 118588185

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]methanone (CID 58210908) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]methanone is CC(F)(F)c1ccc(-c2cccc(C(=O)N3CCCC4CCCCC43)n2)cc1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]methanone?
The InChIKey is XNWZUUPHJZZJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O/c1-23(24,25)18-13-11-16(12-14-18)19-8-4-9-20(26-19)22(28)27-15-5-7-17-6-2-3-10-21(17)27/h4,8-9,11-14,17,21H,2-3,5-7,10,15H2,1H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]methanone has a molecular weight of 384.47 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]methanone is sourced from PubChem (CID 58210908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).