[2-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

C36H28F7N7O7 — CID 171837542

IUPAC[2-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
SMILESCN(C(=O)Oc1c(-c2cn(CCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C36H28F7N7O7/c1-48(20-10-8-19(37)9-11-20)34(56)57-30-22(15-18(35(38,39)40)16-23(30)36(41,42)43)25-17-49(47-46-25)14-3-2-7-27(51)44-24-6-4-5-21-29(24)33(55)50(32(21)54)26-12-13-28(52)45-31(26)53/h4-6,8-11,15-17,26H,2-3,7,12-14H2,1H3,(H,44,51)(H,45,52,53)
InChIKeyIFKUWHCIFRPNNX-UHFFFAOYSA-N
MW803.65 g/mol
LogP5.97
Rot. Bonds10

About [2-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

[2-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 171837542) has the molecular formula C36H28F7N7O7 and a molecular weight of 803.65 g/mol. Its IUPAC name is [2-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

Molecular Properties

Compound Name[2-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
PubChem CID171837542
Molecular FormulaC36H28F7N7O7
Molecular Weight803.65 g/mol
Exact Mass803.19
IUPAC Name[2-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
SMILESCN(C(=O)Oc1c(-c2cn(CCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C36H28F7N7O7/c1-48(20-10-8-19(37)9-11-20)34(56)57-30-22(15-18(35(38,39)40)16-23(30)36(41,42)43)25-17-49(47-46-25)14-3-2-7-27(51)44-24-6-4-5-21-29(24)33(55)50(32(21)54)26-12-13-28(52)45-31(26)53/h4-6,8-11,15-17,26H,2-3,7,12-14H2,1H3,(H,44,51)(H,45,52,53)
InChIKeyIFKUWHCIFRPNNX-UHFFFAOYSA-N
XLogP5.97
TPSA172.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.65
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The IUPAC name of [2-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 171837542) is [2-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.
What is the SMILES notation for [2-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The canonical SMILES for [2-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is CN(C(=O)Oc1c(-c2cn(CCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of [2-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The InChIKey is IFKUWHCIFRPNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F7N7O7/c1-48(20-10-8-19(37)9-11-20)34(56)57-30-22(15-18(35(38,39)40)16-23(30)36(41,42)43)25-17-49(47-46-25)14-3-2-7-27(51)44-24-6-4-5-21-29(24)33(55)50(32(21)54)26-12-13-28(52)45-31(26)53/h4-6,8-11,15-17,26H,2-3,7,12-14H2,1H3,(H,44,51)(H,45,52,53).
What are the key properties of [2-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
[2-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 803.65 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 171837542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).