3-[2-chloro-3-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]phenyl]piperidine-2,6-dione

C22H20ClFN2O3 — CID 171846438

IUPAC3-[2-chloro-3-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]phenyl]piperidine-2,6-dione
SMILESO=C1CCC(c2cccc(-c3ccc(N4CCCCC4=O)c(F)c3)c2Cl)C(=O)N1
InChIInChI=1S/C22H20ClFN2O3/c23-21-14(4-3-5-15(21)16-8-10-19(27)25-22(16)29)13-7-9-18(17(24)12-13)26-11-2-1-6-20(26)28/h3-5,7,9,12,16H,1-2,6,8,10-11H2,(H,25,27,29)
InChIKeyASSPJYHPKZGJSP-UHFFFAOYSA-N
MW414.86 g/mol
LogP4.18
Rot. Bonds3

About 3-[2-chloro-3-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]phenyl]piperidine-2,6-dione

3-[2-chloro-3-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]phenyl]piperidine-2,6-dione (PubChem CID 171846438) has the molecular formula C22H20ClFN2O3 and a molecular weight of 414.86 g/mol. Its IUPAC name is 3-[2-chloro-3-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2-chloro-3-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]phenyl]piperidine-2,6-dione
PubChem CID171846438
Molecular FormulaC22H20ClFN2O3
Molecular Weight414.86 g/mol
Exact Mass414.11
IUPAC Name3-[2-chloro-3-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]phenyl]piperidine-2,6-dione
SMILESO=C1CCC(c2cccc(-c3ccc(N4CCCCC4=O)c(F)c3)c2Cl)C(=O)N1
InChIInChI=1S/C22H20ClFN2O3/c23-21-14(4-3-5-15(21)16-8-10-19(27)25-22(16)29)13-7-9-18(17(24)12-13)26-11-2-1-6-20(26)28/h3-5,7,9,12,16H,1-2,6,8,10-11H2,(H,25,27,29)
InChIKeyASSPJYHPKZGJSP-UHFFFAOYSA-N
XLogP4.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-3-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[2-chloro-3-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]phenyl]piperidine-2,6-dione (CID 171846438) is 3-[2-chloro-3-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[2-chloro-3-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[2-chloro-3-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]phenyl]piperidine-2,6-dione is O=C1CCC(c2cccc(-c3ccc(N4CCCCC4=O)c(F)c3)c2Cl)C(=O)N1.
What is the InChIKey of 3-[2-chloro-3-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]phenyl]piperidine-2,6-dione?
The InChIKey is ASSPJYHPKZGJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O3/c23-21-14(4-3-5-15(21)16-8-10-19(27)25-22(16)29)13-7-9-18(17(24)12-13)26-11-2-1-6-20(26)28/h3-5,7,9,12,16H,1-2,6,8,10-11H2,(H,25,27,29).
What are the key properties of 3-[2-chloro-3-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]phenyl]piperidine-2,6-dione?
3-[2-chloro-3-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]phenyl]piperidine-2,6-dione has a molecular weight of 414.86 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-3-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 171846438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).