[2-[1-[2-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

C35H28F7N7O8 — CID 175621612

About [2-[1-[2-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

[2-[1-[2-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 175621612) has the molecular formula C35H28F7N7O8 and a molecular weight of 807.64 g/mol. Its IUPAC name is [2-[1-[2-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-[1-[2-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• PubChem CID: 175621612
• Molecular Formula: C35H28F7N7O8
• Molecular Weight: 807.64 g/mol
• Exact Mass: 807.19
• IUPAC Name: [2-[1-[2-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• SMILES: CN(C(=O)Oc1c(-c2cn(CCOCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3O)C4=O)nn2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C35H28F7N7O8/c1-47(19-7-5-18(36)6-8-19)33(55)57-29-21(13-17(34(37,38)39)14-22(29)35(40,41)42)24-15-48(46-45-24)11-12-56-16-27(51)43-23-4-2-3-20-28(23)32(54)49(31(20)53)25-9-10-26(50)44-30(25)52/h2-8,13-15,25,30,52H,9-12,16H2,1H3,(H,43,51)(H,44,50)
• InChIKey: COIFVCGRYIAXBL-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 185.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.64
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The IUPAC name of [2-[1-[2-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 175621612) is [2-[1-[2-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

What is the SMILES notation for [2-[1-[2-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The canonical SMILES for [2-[1-[2-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is CN(C(=O)Oc1c(-c2cn(CCOCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3O)C4=O)nn2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1.

What is the InChIKey of [2-[1-[2-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The InChIKey is COIFVCGRYIAXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F7N7O8/c1-47(19-7-5-18(36)6-8-19)33(55)57-29-21(13-17(34(37,38)39)14-22(29)35(40,41)42)24-15-48(46-45-24)11-12-56-16-27(51)43-23-4-2-3-20-28(23)32(54)49(31(20)53)25-9-10-26(50)44-30(25)52/h2-8,13-15,25,30,52H,9-12,16H2,1H3,(H,43,51)(H,44,50).

What are the key properties of [2-[1-[2-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

[2-[1-[2-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 807.64 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[2-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 175621612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).