tris(2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid)

C111H123Cl3F7N13O8 — CID 161278184

About tris(2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid)

tris(2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid) (PubChem CID 161278184) has the molecular formula C111H123Cl3F7N13O8 and a molecular weight of 2006.63 g/mol. Its IUPAC name is tris(2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid).

Molecular Properties

• Compound Name: tris(2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid)
• PubChem CID: 161278184
• Molecular Formula: C111H123Cl3F7N13O8
• Molecular Weight: 2006.63 g/mol
• Exact Mass: 2003.86
• IUPAC Name: tris(2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid)
• SMILES: NC(=O)C1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1.O=C(O)C1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.O=C(O)C1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.OC(CC1c2c(Cl)cccc2-c2cncn21)C1(F)CCCCC1.OC(CC1c2c(Cl)cccc2-c2cncn21)C1(F)CCCCC1.OC(CC1c2c(Cl)cccc2-c2cncn21)C1(F)CCCCC1
• InChI: InChI=1S/C19H21F2N3O.2C19H21FN2O2.3C18H20ClFN2O/c20-14-3-1-2-13-16-10-23-11-24(16)15(17(13)14)6-9-19(21)7-4-12(5-8-19)18(22)25;2*20-19(8-5-13(6-9-19)18(23)24)10-7-16-14-3-1-2-4-15(14)17-11-21-12-22(16)17;3*19-13-6-4-5-12-15-10-21-11-22(15)14(17(12)13)9-16(23)18(20)7-2-1-3-8-18/h1-3,10-12,15H,4-9H2,(H2,22,25);2*1-4,11-13,16H,5-10H2,(H,23,24);3*4-6,10-11,14,16,23H,1-3,7-9H2
• InChIKey: VESKGTNMOLAMKJ-UHFFFAOYSA-N
• XLogP: 25.78
• TPSA: 285.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2006.63
LogP ≤ 5	25.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tris(2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid)?

The IUPAC name of tris(2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid) (CID 161278184) is tris(2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid).

What is the SMILES notation for tris(2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid)?

The canonical SMILES for tris(2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid) is NC(=O)C1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1.O=C(O)C1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.O=C(O)C1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.OC(CC1c2c(Cl)cccc2-c2cncn21)C1(F)CCCCC1.OC(CC1c2c(Cl)cccc2-c2cncn21)C1(F)CCCCC1.OC(CC1c2c(Cl)cccc2-c2cncn21)C1(F)CCCCC1.

What is the InChIKey of tris(2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid)?

The InChIKey is VESKGTNMOLAMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O.2C19H21FN2O2.3C18H20ClFN2O/c20-14-3-1-2-13-16-10-23-11-24(16)15(17(13)14)6-9-19(21)7-4-12(5-8-19)18(22)25;2*20-19(8-5-13(6-9-19)18(23)24)10-7-16-14-3-1-2-4-15(14)17-11-21-12-22(16)17;3*19-13-6-4-5-12-15-10-21-11-22(15)14(17(12)13)9-16(23)18(20)7-2-1-3-8-18/h1-3,10-12,15H,4-9H2,(H2,22,25);2*1-4,11-13,16H,5-10H2,(H,23,24);3*4-6,10-11,14,16,23H,1-3,7-9H2.

What are the key properties of tris(2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid)?

tris(2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid) has a molecular weight of 2006.63 g/mol, XLogP of 25.78, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid) is sourced from PubChem (CID 161278184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).