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

C28H31F3N4O3 — CID 118118493

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

2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one (PubChem CID 118118493) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one
• PubChem CID: 118118493
• Molecular Formula: C28H31F3N4O3
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.23
• IUPAC Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one
• SMILES: C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(CC(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H31F3N4O3/c1-19-5-10-24(26(36)32-19)35-16-23-22(27(35)37)3-2-4-25(23)38-17-21-8-6-20(7-9-21)15-33-11-13-34(14-12-33)18-28(29,30)31/h2-4,6-9,24H,1,5,10-18H2,(H,32,36)
• InChIKey: VWIPDQPAEWZPSD-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one (CID 118118493) is 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one.

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

The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(CC(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)N1.

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

The InChIKey is VWIPDQPAEWZPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3/c1-19-5-10-24(26(36)32-19)35-16-23-22(27(35)37)3-2-4-25(23)38-17-21-8-6-20(7-9-21)15-33-11-13-34(14-12-33)18-28(29,30)31/h2-4,6-9,24H,1,5,10-18H2,(H,32,36).

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

2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one has a molecular weight of 528.58 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one is sourced from PubChem (CID 118118493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).