2-[[(2S,3R)-2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione

C26H23FN4O3 — CID 118309868

IUPAC2-[[(2S,3R)-2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione
SMILESC[C@@H]1CCCN[C@@]1(CN1C(=O)c2ccccc2C1=O)C(=O)c1c(F)cccc1-c1ncccn1
InChIInChI=1S/C26H23FN4O3/c1-16-7-5-14-30-26(16,15-31-24(33)17-8-2-3-9-18(17)25(31)34)22(32)21-19(10-4-11-20(21)27)23-28-12-6-13-29-23/h2-4,6,8-13,16,30H,5,7,14-15H2,1H3/t16-,26-/m1/s1
InChIKeyIABHUVZAOILCCB-AKJBCIBTSA-N
MW458.49 g/mol
LogP3.52
Rot. Bonds5

About 2-[[(2S,3R)-2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione

2-[[(2S,3R)-2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione (PubChem CID 118309868) has the molecular formula C26H23FN4O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is 2-[[(2S,3R)-2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(2S,3R)-2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione
PubChem CID118309868
Molecular FormulaC26H23FN4O3
Molecular Weight458.49 g/mol
Exact Mass458.18
IUPAC Name2-[[(2S,3R)-2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione
SMILESC[C@@H]1CCCN[C@@]1(CN1C(=O)c2ccccc2C1=O)C(=O)c1c(F)cccc1-c1ncccn1
InChIInChI=1S/C26H23FN4O3/c1-16-7-5-14-30-26(16,15-31-24(33)17-8-2-3-9-18(17)25(31)34)22(32)21-19(10-4-11-20(21)27)23-28-12-6-13-29-23/h2-4,6,8-13,16,30H,5,7,14-15H2,1H3/t16-,26-/m1/s1
InChIKeyIABHUVZAOILCCB-AKJBCIBTSA-N
XLogP3.52
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S,3R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione
CID 118309890
2-[[(2S,3R)-3-methyl-2-(5-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-2-yl]methyl]isoindole-1,3-dione
CID 118309882
[(3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
CID 129025881
2-[(2-methylpyrrolidin-2-yl)methyl]isoindole-1,3-dione
CID 130706522
2-[(1-imidazol-1-yl-2-methylcyclohexyl)methyl]isoindole-1,3-dione
CID 67900303
2-fluoro-6-hydroxy-N-[(3S)-piperidin-3-yl]benzamide
CID 107016089
[(2R,3R)-2-[2-(5-chloropyrimidin-2-yl)ethyl]-3-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
CID 158067379
[(2R,3R)-2-[2-(5-chloro-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
CID 158023812
2-[2-oxo-2-[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]ethyl]isoindole-1,3-dione
CID 7054264
(1S,6R,7R)-7-[(1,3-dioxoisoindol-2-yl)methyl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 170430554
tert-butyl (3aR,6aS)-2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 174181528
2-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-pyrrolidin-3-ylacetamide
CID 82177104

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(2S,3R)-2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione (CID 118309868) is 2-[[(2S,3R)-2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(2S,3R)-2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(2S,3R)-2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione is C[C@@H]1CCCN[C@@]1(CN1C(=O)c2ccccc2C1=O)C(=O)c1c(F)cccc1-c1ncccn1.
What is the InChIKey of 2-[[(2S,3R)-2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is IABHUVZAOILCCB-AKJBCIBTSA-N. The full InChI is InChI=1S/C26H23FN4O3/c1-16-7-5-14-30-26(16,15-31-24(33)17-8-2-3-9-18(17)25(31)34)22(32)21-19(10-4-11-20(21)27)23-28-12-6-13-29-23/h2-4,6,8-13,16,30H,5,7,14-15H2,1H3/t16-,26-/m1/s1.
What are the key properties of 2-[[(2S,3R)-2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione?
2-[[(2S,3R)-2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 458.49 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 118309868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).