[(3S,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]-pyridin-3-ylmethanone

C25H24FN3O2 — CID 69173170

IUPAC[(3S,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]-pyridin-3-ylmethanone
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2cccnc2)CN(C)C[C@H]1C(=O)c1cccnc1
InChIInChI=1S/C25H24FN3O2/c1-16-19(8-3-9-22(16)26)23-20(24(30)17-6-4-10-27-12-17)14-29(2)15-21(23)25(31)18-7-5-11-28-13-18/h3-13,20-21,23H,14-15H2,1-2H3/t20-,21+,23?
InChIKeyOOELIMAXXUEWIZ-TYABSZSSSA-N
MW417.48 g/mol
LogP3.95
Rot. Bonds5

About [(3S,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]-pyridin-3-ylmethanone

[(3S,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]-pyridin-3-ylmethanone (PubChem CID 69173170) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is [(3S,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(3S,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]-pyridin-3-ylmethanone
PubChem CID69173170
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC Name[(3S,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]-pyridin-3-ylmethanone
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2cccnc2)CN(C)C[C@H]1C(=O)c1cccnc1
InChIInChI=1S/C25H24FN3O2/c1-16-19(8-3-9-22(16)26)23-20(24(30)17-6-4-10-27-12-17)14-29(2)15-21(23)25(31)18-7-5-11-28-13-18/h3-13,20-21,23H,14-15H2,1-2H3/t20-,21+,23?
InChIKeyOOELIMAXXUEWIZ-TYABSZSSSA-N
XLogP3.95
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(3S,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]-pyridin-3-ylmethanone (CID 69173170) is [(3S,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(3S,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(3S,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]-pyridin-3-ylmethanone is Cc1c(F)cccc1C1[C@@H](C(=O)c2cccnc2)CN(C)C[C@H]1C(=O)c1cccnc1.
What is the InChIKey of [(3S,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]-pyridin-3-ylmethanone?
The InChIKey is OOELIMAXXUEWIZ-TYABSZSSSA-N. The full InChI is InChI=1S/C25H24FN3O2/c1-16-19(8-3-9-22(16)26)23-20(24(30)17-6-4-10-27-12-17)14-29(2)15-21(23)25(31)18-7-5-11-28-13-18/h3-13,20-21,23H,14-15H2,1-2H3/t20-,21+,23?.
What are the key properties of [(3S,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]-pyridin-3-ylmethanone?
[(3S,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]-pyridin-3-ylmethanone has a molecular weight of 417.48 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 69173170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).