5-[[(2R,3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]oxan-2-yl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C27H35F3N4O3 — CID 170209211

About 5-[[(2R,3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]oxan-2-yl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

5-[[(2R,3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]oxan-2-yl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 170209211) has the molecular formula C27H35F3N4O3 and a molecular weight of 520.60 g/mol. Its IUPAC name is 5-[[(2R,3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]oxan-2-yl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[[(2R,3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]oxan-2-yl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 170209211
• Molecular Formula: C27H35F3N4O3
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.27
• IUPAC Name: 5-[[(2R,3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]oxan-2-yl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• SMILES: C=C1CCC(N2Cc3c(ccc(C[C@H]4OCCC[C@@H]4NC4CCN(CC(F)F)CC4)c3F)C2=O)C(=O)N1
• InChI: InChI=1S/C27H35F3N4O3/c1-16-4-7-22(26(35)31-16)34-14-20-19(27(34)36)6-5-17(25(20)30)13-23-21(3-2-12-37-23)32-18-8-10-33(11-9-18)15-24(28)29/h5-6,18,21-24,32H,1-4,7-15H2,(H,31,35)/t21-,22?,23+/m0/s1
• InChIKey: SJZDCLVIOFSLEZ-OCESARCHSA-N
• XLogP: 2.98
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.60
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]oxan-2-yl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The IUPAC name of 5-[[(2R,3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]oxan-2-yl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 170209211) is 5-[[(2R,3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]oxan-2-yl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

What is the SMILES notation for 5-[[(2R,3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]oxan-2-yl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 5-[[(2R,3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]oxan-2-yl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3c(ccc(C[C@H]4OCCC[C@@H]4NC4CCN(CC(F)F)CC4)c3F)C2=O)C(=O)N1.

What is the InChIKey of 5-[[(2R,3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]oxan-2-yl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The InChIKey is SJZDCLVIOFSLEZ-OCESARCHSA-N. The full InChI is InChI=1S/C27H35F3N4O3/c1-16-4-7-22(26(35)31-16)34-14-20-19(27(34)36)6-5-17(25(20)30)13-23-21(3-2-12-37-23)32-18-8-10-33(11-9-18)15-24(28)29/h5-6,18,21-24,32H,1-4,7-15H2,(H,31,35)/t21-,22?,23+/m0/s1.

What are the key properties of 5-[[(2R,3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]oxan-2-yl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

5-[[(2R,3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]oxan-2-yl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 520.60 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2R,3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]oxan-2-yl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 170209211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).