4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C27H29F2N3O3 — CID 118118427

About 4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 118118427) has the molecular formula C27H29F2N3O3 and a molecular weight of 481.54 g/mol. Its IUPAC name is 4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 118118427
• Molecular Formula: C27H29F2N3O3
• Molecular Weight: 481.54 g/mol
• Exact Mass: 481.22
• IUPAC Name: 4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• SMILES: C=C1CCC(N2Cc3c(OCc4ccc(CN5CCCCC5(F)F)cc4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H29F2N3O3/c1-18-7-12-23(25(33)30-18)32-16-22-21(26(32)34)5-4-6-24(22)35-17-20-10-8-19(9-11-20)15-31-14-3-2-13-27(31,28)29/h4-6,8-11,23H,1-3,7,12-17H2,(H,30,33)
• InChIKey: GEVDGMFSXXJMOY-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.54
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The IUPAC name of 4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 118118427) is 4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

What is the SMILES notation for 4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4ccc(CN5CCCCC5(F)F)cc4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The InChIKey is GEVDGMFSXXJMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O3/c1-18-7-12-23(25(33)30-18)32-16-22-21(26(32)34)5-4-6-24(22)35-17-20-10-8-19(9-11-20)15-31-14-3-2-13-27(31,28)29/h4-6,8-11,23H,1-3,7,12-17H2,(H,30,33).

What are the key properties of 4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 481.54 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 118118427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).