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

C26H23FN4O3 — CID 118309890

IUPAC2-[[(2S,3R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione
SMILESC[C@@H]1CCCN[C@@]1(CN1C(=O)c2ccccc2C1=O)C(=O)c1cccc(F)c1-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)19-10-4-11-20(27)21(19)23-28-12-6-13-29-23/h2-4,6,8-13,16,30H,5,7,14-15H2,1H3/t16-,26-/m1/s1
InChIKeyBSVIBVLIQJCDRA-AKJBCIBTSA-N
MW458.49 g/mol
LogP3.52
Rot. Bonds5

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

2-[[(2S,3R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione (PubChem CID 118309890) has the molecular formula C26H23FN4O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is 2-[[(2S,3R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(2S,3R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione
PubChem CID118309890
Molecular FormulaC26H23FN4O3
Molecular Weight458.49 g/mol
Exact Mass458.18
IUPAC Name2-[[(2S,3R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione
SMILESC[C@@H]1CCCN[C@@]1(CN1C(=O)c2ccccc2C1=O)C(=O)c1cccc(F)c1-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)19-10-4-11-20(27)21(19)23-28-12-6-13-29-23/h2-4,6,8-13,16,30H,5,7,14-15H2,1H3/t16-,26-/m1/s1
InChIKeyBSVIBVLIQJCDRA-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-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione
CID 118309868
2-[[(2S,3R)-3-methyl-2-(5-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-2-yl]methyl]isoindole-1,3-dione
CID 118309882
(1S,3R,4R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methyl-2-azabicyclo[2.2.2]octan-6-one
CID 118939562
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-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 123378724
4-fluoro-2-(piperidin-4-ylmethyl)isoindole-1,3-dione
CID 22247872
(3-fluoro-2-pyrimidin-2-ylphenyl)-[1-[(4-methylanilino)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 130249643
2-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]isoindole-1,3-dione
CID 53403480
4-fluoro-2-(piperidin-4-ylmethyl)isoindole-1,3-dione;hydrochloride
CID 22247871
[(2R,3R)-2-[2-(5-chloropyrimidin-2-yl)ethyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 146891084
6-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile
CID 118882342

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(2S,3R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione (CID 118309890) is 2-[[(2S,3R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(2S,3R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(2S,3R)-2-(3-fluoro-2-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)c1cccc(F)c1-c1ncccn1.
What is the InChIKey of 2-[[(2S,3R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is BSVIBVLIQJCDRA-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)19-10-4-11-20(27)21(19)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-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione?
2-[[(2S,3R)-2-(3-fluoro-2-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-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 118309890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).