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

C37H32F7N7O7 — CID 175621590

IUPAC[2-[1-[6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
SMILESCN(C(=O)Oc1c(-c2cn(CCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3O)C4=O)nn2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C37H32F7N7O7/c1-49(21-11-9-20(38)10-12-21)35(57)58-31-23(16-19(36(39,40)41)17-24(31)37(42,43)44)26-18-50(48-47-26)15-4-2-3-8-28(52)45-25-7-5-6-22-30(25)34(56)51(33(22)55)27-13-14-29(53)46-32(27)54/h5-7,9-12,16-18,27,32,54H,2-4,8,13-15H2,1H3,(H,45,52)(H,46,53)
InChIKeyHVIRKBNRJRRISP-UHFFFAOYSA-N
MW819.69 g/mol
LogP6.15
Rot. Bonds11

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

[2-[1-[6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 175621590) has the molecular formula C37H32F7N7O7 and a molecular weight of 819.69 g/mol. Its IUPAC name is [2-[1-[6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

Molecular Properties

Compound Name[2-[1-[6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
PubChem CID175621590
Molecular FormulaC37H32F7N7O7
Molecular Weight819.69 g/mol
Exact Mass819.23
IUPAC Name[2-[1-[6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
SMILESCN(C(=O)Oc1c(-c2cn(CCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3O)C4=O)nn2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C37H32F7N7O7/c1-49(21-11-9-20(38)10-12-21)35(57)58-31-23(16-19(36(39,40)41)17-24(31)37(42,43)44)26-18-50(48-47-26)15-4-2-3-8-28(52)45-25-7-5-6-22-30(25)34(56)51(33(22)55)27-13-14-29(53)46-32(27)54/h5-7,9-12,16-18,27,32,54H,2-4,8,13-15H2,1H3,(H,45,52)(H,46,53)
InChIKeyHVIRKBNRJRRISP-UHFFFAOYSA-N
XLogP6.15
TPSA176.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.69
LogP ≤ 56.15
H-Bond Donors ≤ 53
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-[6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]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-[6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The IUPAC name of [2-[1-[6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 175621590) is [2-[1-[6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.
What is the SMILES notation for [2-[1-[6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The canonical SMILES for [2-[1-[6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is CN(C(=O)Oc1c(-c2cn(CCCCCC(=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-[6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The InChIKey is HVIRKBNRJRRISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F7N7O7/c1-49(21-11-9-20(38)10-12-21)35(57)58-31-23(16-19(36(39,40)41)17-24(31)37(42,43)44)26-18-50(48-47-26)15-4-2-3-8-28(52)45-25-7-5-6-22-30(25)34(56)51(33(22)55)27-13-14-29(53)46-32(27)54/h5-7,9-12,16-18,27,32,54H,2-4,8,13-15H2,1H3,(H,45,52)(H,46,53).
What are the key properties of [2-[1-[6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
[2-[1-[6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 819.69 g/mol, XLogP of 6.15, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 175621590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).