5-[(1R,2S)-2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C23H29F2N3O3 — CID 158129562

About 5-[(1R,2S)-2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

5-[(1R,2S)-2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 158129562) has the molecular formula C23H29F2N3O3 and a molecular weight of 433.50 g/mol. Its IUPAC name is 5-[(1R,2S)-2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[(1R,2S)-2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 158129562
• Molecular Formula: C23H29F2N3O3
• Molecular Weight: 433.50 g/mol
• Exact Mass: 433.22
• IUPAC Name: 5-[(1R,2S)-2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• SMILES: C=C1CCC(N2Cc3cc(O[C@@H]4CCC[C@@H]4N(CC)CC(F)F)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C23H29F2N3O3/c1-3-27(13-21(24)25)18-5-4-6-20(18)31-16-8-9-17-15(11-16)12-28(23(17)30)19-10-7-14(2)26-22(19)29/h8-9,11,18-21H,2-7,10,12-13H2,1H3,(H,26,29)/t18-,19?,20+/m0/s1
• InChIKey: FSPIKJVXRYZSTM-SJBAFXMYSA-N
• XLogP: 3.32
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.50
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S)-2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The IUPAC name of 5-[(1R,2S)-2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 158129562) is 5-[(1R,2S)-2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

What is the SMILES notation for 5-[(1R,2S)-2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 5-[(1R,2S)-2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(O[C@@H]4CCC[C@@H]4N(CC)CC(F)F)ccc3C2=O)C(=O)N1.

What is the InChIKey of 5-[(1R,2S)-2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The InChIKey is FSPIKJVXRYZSTM-SJBAFXMYSA-N. The full InChI is InChI=1S/C23H29F2N3O3/c1-3-27(13-21(24)25)18-5-4-6-20(18)31-16-8-9-17-15(11-16)12-28(23(17)30)19-10-7-14(2)26-22(19)29/h8-9,11,18-21H,2-7,10,12-13H2,1H3,(H,26,29)/t18-,19?,20+/m0/s1.

What are the key properties of 5-[(1R,2S)-2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

5-[(1R,2S)-2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 433.50 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,2S)-2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 158129562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).