benzyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-4-fluoro-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;N-[(4-fluoro-3-methyl-1,2,3,6-tetrahydropyridin-5-yl)methyl]methanesulfonamide;methane

C34H48F2N4O6S — CID 158110249

IUPACbenzyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-4-fluoro-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;N-[(4-fluoro-3-methyl-1,2,3,6-tetrahydropyridin-5-yl)methyl]methanesulfonamide;methane
SMILESC.C.C.CC1CN(C(=O)OCc2ccccc2)CC(CN2C(=O)c3ccccc3C2=O)=C1F.CC1CNCC(CNS(C)(=O)=O)=C1F
InChIInChI=1S/C23H21FN2O4.C8H15FN2O2S.3CH4/c1-15-11-25(23(29)30-14-16-7-3-2-4-8-16)12-17(20(15)24)13-26-21(27)18-9-5-6-10-19(18)22(26)28;1-6-3-10-4-7(8(6)9)5-11-14(2,12)13;;;/h2-10,15H,11-14H2,1H3;6,10-11H,3-5H2,1-2H3;3*1H4
InChIKeyFQIOKSVFZYRYFG-UHFFFAOYSA-N
MW678.84 g/mol
LogP5.70
Rot. Bonds7

About benzyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-4-fluoro-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;N-[(4-fluoro-3-methyl-1,2,3,6-tetrahydropyridin-5-yl)methyl]methanesulfonamide;methane

benzyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-4-fluoro-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;N-[(4-fluoro-3-methyl-1,2,3,6-tetrahydropyridin-5-yl)methyl]methanesulfonamide;methane (PubChem CID 158110249) has the molecular formula C34H48F2N4O6S and a molecular weight of 678.84 g/mol. Its IUPAC name is benzyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-4-fluoro-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;N-[(4-fluoro-3-methyl-1,2,3,6-tetrahydropyridin-5-yl)methyl]methanesulfonamide;methane.

Molecular Properties

Compound Namebenzyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-4-fluoro-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;N-[(4-fluoro-3-methyl-1,2,3,6-tetrahydropyridin-5-yl)methyl]methanesulfonamide;methane
PubChem CID158110249
Molecular FormulaC34H48F2N4O6S
Molecular Weight678.84 g/mol
Exact Mass678.33
IUPAC Namebenzyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-4-fluoro-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;N-[(4-fluoro-3-methyl-1,2,3,6-tetrahydropyridin-5-yl)methyl]methanesulfonamide;methane
SMILESC.C.C.CC1CN(C(=O)OCc2ccccc2)CC(CN2C(=O)c3ccccc3C2=O)=C1F.CC1CNCC(CNS(C)(=O)=O)=C1F
InChIInChI=1S/C23H21FN2O4.C8H15FN2O2S.3CH4/c1-15-11-25(23(29)30-14-16-7-3-2-4-8-16)12-17(20(15)24)13-26-21(27)18-9-5-6-10-19(18)22(26)28;1-6-3-10-4-7(8(6)9)5-11-14(2,12)13;;;/h2-10,15H,11-14H2,1H3;6,10-11H,3-5H2,1-2H3;3*1H4
InChIKeyFQIOKSVFZYRYFG-UHFFFAOYSA-N
XLogP5.70
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze benzyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-4-fluoro-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;N-[(4-fluoro-3-methyl-1,2,3,6-tetrahydropyridin-5-yl)methyl]methanesulfonamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-4-fluoro-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;N-[(4-fluoro-3-methyl-1,2,3,6-tetrahydropyridin-5-yl)methyl]methanesulfonamide;methane?
The IUPAC name of benzyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-4-fluoro-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;N-[(4-fluoro-3-methyl-1,2,3,6-tetrahydropyridin-5-yl)methyl]methanesulfonamide;methane (CID 158110249) is benzyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-4-fluoro-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;N-[(4-fluoro-3-methyl-1,2,3,6-tetrahydropyridin-5-yl)methyl]methanesulfonamide;methane.
What is the SMILES notation for benzyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-4-fluoro-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;N-[(4-fluoro-3-methyl-1,2,3,6-tetrahydropyridin-5-yl)methyl]methanesulfonamide;methane?
The canonical SMILES for benzyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-4-fluoro-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;N-[(4-fluoro-3-methyl-1,2,3,6-tetrahydropyridin-5-yl)methyl]methanesulfonamide;methane is C.C.C.CC1CN(C(=O)OCc2ccccc2)CC(CN2C(=O)c3ccccc3C2=O)=C1F.CC1CNCC(CNS(C)(=O)=O)=C1F.
What is the InChIKey of benzyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-4-fluoro-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;N-[(4-fluoro-3-methyl-1,2,3,6-tetrahydropyridin-5-yl)methyl]methanesulfonamide;methane?
The InChIKey is FQIOKSVFZYRYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4.C8H15FN2O2S.3CH4/c1-15-11-25(23(29)30-14-16-7-3-2-4-8-16)12-17(20(15)24)13-26-21(27)18-9-5-6-10-19(18)22(26)28;1-6-3-10-4-7(8(6)9)5-11-14(2,12)13;;;/h2-10,15H,11-14H2,1H3;6,10-11H,3-5H2,1-2H3;3*1H4.
What are the key properties of benzyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-4-fluoro-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;N-[(4-fluoro-3-methyl-1,2,3,6-tetrahydropyridin-5-yl)methyl]methanesulfonamide;methane?
benzyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-4-fluoro-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;N-[(4-fluoro-3-methyl-1,2,3,6-tetrahydropyridin-5-yl)methyl]methanesulfonamide;methane has a molecular weight of 678.84 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-4-fluoro-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;N-[(4-fluoro-3-methyl-1,2,3,6-tetrahydropyridin-5-yl)methyl]methanesulfonamide;methane is sourced from PubChem (CID 158110249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).