3-[5-fluoro-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H25F2N3O3 — CID 169310335

IUPAC3-[5-fluoro-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(cc(F)cc3C3CCN(Cc4ccc(F)cc4)CC3)C2=O)C(=O)N1
InChIInChI=1S/C25H25F2N3O3/c26-17-3-1-15(2-4-17)13-29-9-7-16(8-10-29)19-11-18(27)12-20-21(19)14-30(25(20)33)22-5-6-23(31)28-24(22)32/h1-4,11-12,16,22H,5-10,13-14H2,(H,28,31,32)
InChIKeyIYPCEAPBAGNNQC-UHFFFAOYSA-N
MW453.49 g/mol
LogP3.11
Rot. Bonds4

About 3-[5-fluoro-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310335) has the molecular formula C25H25F2N3O3 and a molecular weight of 453.49 g/mol. Its IUPAC name is 3-[5-fluoro-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169310335
Molecular FormulaC25H25F2N3O3
Molecular Weight453.49 g/mol
Exact Mass453.19
IUPAC Name3-[5-fluoro-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(cc(F)cc3C3CCN(Cc4ccc(F)cc4)CC3)C2=O)C(=O)N1
InChIInChI=1S/C25H25F2N3O3/c26-17-3-1-15(2-4-17)13-29-9-7-16(8-10-29)19-11-18(27)12-20-21(19)14-30(25(20)33)22-5-6-23(31)28-24(22)32/h1-4,11-12,16,22H,5-10,13-14H2,(H,28,31,32)
InChIKeyIYPCEAPBAGNNQC-UHFFFAOYSA-N
XLogP3.11
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-fluoro-3-oxo-7-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309753
3-[7-[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310409
3-[5-fluoro-7-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310809
2-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 169310560
3-[5-fluoro-7-[1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310158
3-[5-fluoro-3-oxo-7-[1-(2-phenylethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311616
3-(7-cyclopentyl-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146547459
3-[5-fluoro-7-[1-[[4-(2-fluoro-4-isocyanophenoxy)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311584
3-[5-fluoro-7-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311653
3-[5-fluoro-3-oxo-7-[1-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309980
3-[5-fluoro-7-[1-(isoquinolin-8-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310866
3-[5-fluoro-7-[1-(imidazo[1,2-a]pyridin-3-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310956

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310335) is 3-[5-fluoro-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(cc(F)cc3C3CCN(Cc4ccc(F)cc4)CC3)C2=O)C(=O)N1.
What is the InChIKey of 3-[5-fluoro-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is IYPCEAPBAGNNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O3/c26-17-3-1-15(2-4-17)13-29-9-7-16(8-10-29)19-11-18(27)12-20-21(19)14-30(25(20)33)22-5-6-23(31)28-24(22)32/h1-4,11-12,16,22H,5-10,13-14H2,(H,28,31,32).
What are the key properties of 3-[5-fluoro-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-fluoro-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 453.49 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).