1-(2,6-difluorophenyl)-2-[4-[4-methyl-1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone;5-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile;2,2-dimethoxyethanol

C48H48F4N4O6 — CID 158742650

IUPAC1-(2,6-difluorophenyl)-2-[4-[4-methyl-1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone;5-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile;2,2-dimethoxyethanol
SMILESCC1=C(c2ccc(CC(=O)c3c(F)cccc3F)cc2)CN(C#N)CC1.CC1=C(c2ccc(CC(=O)c3c(F)cccc3F)cc2)CN(c2ncco2)CC1.COC(CO)OC
InChIInChI=1S/C23H20F2N2O2.C21H18F2N2O.C4H10O3/c1-15-9-11-27(23-26-10-12-29-23)14-18(15)17-7-5-16(6-8-17)13-21(28)22-19(24)3-2-4-20(22)25;1-14-9-10-25(13-24)12-17(14)16-7-5-15(6-8-16)11-20(26)21-18(22)3-2-4-19(21)23;1-6-4(3-5)7-2/h2-8,10,12H,9,11,13-14H2,1H3;2-8H,9-12H2,1H3;4-5H,3H2,1-2H3
InChIKeyIMMKICWSLJBXSJ-UHFFFAOYSA-N
MW852.93 g/mol
LogP9.01
Rot. Bonds12

About 1-(2,6-difluorophenyl)-2-[4-[4-methyl-1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone;5-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile;2,2-dimethoxyethanol

1-(2,6-difluorophenyl)-2-[4-[4-methyl-1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone;5-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile;2,2-dimethoxyethanol (PubChem CID 158742650) has the molecular formula C48H48F4N4O6 and a molecular weight of 852.93 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2-[4-[4-methyl-1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone;5-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile;2,2-dimethoxyethanol.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-2-[4-[4-methyl-1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone;5-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile;2,2-dimethoxyethanol
PubChem CID158742650
Molecular FormulaC48H48F4N4O6
Molecular Weight852.93 g/mol
Exact Mass852.35
IUPAC Name1-(2,6-difluorophenyl)-2-[4-[4-methyl-1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone;5-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile;2,2-dimethoxyethanol
SMILESCC1=C(c2ccc(CC(=O)c3c(F)cccc3F)cc2)CN(C#N)CC1.CC1=C(c2ccc(CC(=O)c3c(F)cccc3F)cc2)CN(c2ncco2)CC1.COC(CO)OC
InChIInChI=1S/C23H20F2N2O2.C21H18F2N2O.C4H10O3/c1-15-9-11-27(23-26-10-12-29-23)14-18(15)17-7-5-16(6-8-17)13-21(28)22-19(24)3-2-4-20(22)25;1-14-9-10-25(13-24)12-17(14)16-7-5-15(6-8-16)11-20(26)21-18(22)3-2-4-19(21)23;1-6-4(3-5)7-2/h2-8,10,12H,9,11,13-14H2,1H3;2-8H,9-12H2,1H3;4-5H,3H2,1-2H3
InChIKeyIMMKICWSLJBXSJ-UHFFFAOYSA-N
XLogP9.01
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.93
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(2,6-difluorophenyl)-2-[4-[4-methyl-1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone;5-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile;2,2-dimethoxyethanol with MolForge

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Related Compounds

1-(2,6-difluorophenyl)-2-[4-[4-methyl-1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone
CID 58110489

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-2-[4-[4-methyl-1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone;5-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile;2,2-dimethoxyethanol?
The IUPAC name of 1-(2,6-difluorophenyl)-2-[4-[4-methyl-1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone;5-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile;2,2-dimethoxyethanol (CID 158742650) is 1-(2,6-difluorophenyl)-2-[4-[4-methyl-1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone;5-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile;2,2-dimethoxyethanol.
What is the SMILES notation for 1-(2,6-difluorophenyl)-2-[4-[4-methyl-1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone;5-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile;2,2-dimethoxyethanol?
The canonical SMILES for 1-(2,6-difluorophenyl)-2-[4-[4-methyl-1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone;5-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile;2,2-dimethoxyethanol is CC1=C(c2ccc(CC(=O)c3c(F)cccc3F)cc2)CN(C#N)CC1.CC1=C(c2ccc(CC(=O)c3c(F)cccc3F)cc2)CN(c2ncco2)CC1.COC(CO)OC.
What is the InChIKey of 1-(2,6-difluorophenyl)-2-[4-[4-methyl-1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone;5-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile;2,2-dimethoxyethanol?
The InChIKey is IMMKICWSLJBXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O2.C21H18F2N2O.C4H10O3/c1-15-9-11-27(23-26-10-12-29-23)14-18(15)17-7-5-16(6-8-17)13-21(28)22-19(24)3-2-4-20(22)25;1-14-9-10-25(13-24)12-17(14)16-7-5-15(6-8-16)11-20(26)21-18(22)3-2-4-19(21)23;1-6-4(3-5)7-2/h2-8,10,12H,9,11,13-14H2,1H3;2-8H,9-12H2,1H3;4-5H,3H2,1-2H3.
What are the key properties of 1-(2,6-difluorophenyl)-2-[4-[4-methyl-1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone;5-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile;2,2-dimethoxyethanol?
1-(2,6-difluorophenyl)-2-[4-[4-methyl-1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone;5-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile;2,2-dimethoxyethanol has a molecular weight of 852.93 g/mol, XLogP of 9.01, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-2-[4-[4-methyl-1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone;5-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile;2,2-dimethoxyethanol is sourced from PubChem (CID 158742650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).