6-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole;bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide)

C111H122ClF14N17O3 — CID 159908977

About 6-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole;bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide)

6-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole;bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide) (PubChem CID 159908977) has the molecular formula C111H122ClF14N17O3 and a molecular weight of 2043.74 g/mol. Its IUPAC name is 6-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole;bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide).

Molecular Properties

• Compound Name: 6-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole;bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide)
• PubChem CID: 159908977
• Molecular Formula: C111H122ClF14N17O3
• Molecular Weight: 2043.74 g/mol
• Exact Mass: 2041.94
• IUPAC Name: 6-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole;bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide)
• SMILES: FC1(CCC2c3nc(C(F)(F)F)ccc3-c3cncn32)CCCCC1.FC1(CCC2c3nc(C(F)(F)F)ccc3-c3cncn32)CCCCC1.FC1(F)CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.NC(=O)C1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.NC(=O)C1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.NC(=O)C1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1
• InChI: InChI=1S/3C19H22FN3O.C18H18ClF3N2.2C18H19F4N3/c3*20-19(8-5-13(6-9-19)18(21)24)10-7-16-14-3-1-2-4-15(14)17-11-22-12-23(16)17;19-13-3-1-2-12-15-10-23-11-24(15)14(16(12)13)4-5-17(20)6-8-18(21,22)9-7-17;2*19-17(7-2-1-3-8-17)9-6-13-16-12(14-10-23-11-25(13)14)4-5-15(24-16)18(20,21)22/h3*1-4,11-13,16H,5-10H2,(H2,21,24);1-3,10-11,14H,4-9H2;2*4-5,10-11,13H,1-3,6-9H2
• InChIKey: NWXZCHPMGTYOAS-UHFFFAOYSA-N
• XLogP: 27.29
• TPSA: 261.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2043.74
LogP ≤ 5	27.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole;bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide)?

The IUPAC name of 6-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole;bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide) (CID 159908977) is 6-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole;bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide).

What is the SMILES notation for 6-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole;bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide)?

The canonical SMILES for 6-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole;bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide) is FC1(CCC2c3nc(C(F)(F)F)ccc3-c3cncn32)CCCCC1.FC1(CCC2c3nc(C(F)(F)F)ccc3-c3cncn32)CCCCC1.FC1(F)CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.NC(=O)C1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.NC(=O)C1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.NC(=O)C1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.

What is the InChIKey of 6-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole;bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide)?

The InChIKey is NWXZCHPMGTYOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H22FN3O.C18H18ClF3N2.2C18H19F4N3/c3*20-19(8-5-13(6-9-19)18(21)24)10-7-16-14-3-1-2-4-15(14)17-11-22-12-23(16)17;19-13-3-1-2-12-15-10-23-11-24(15)14(16(12)13)4-5-17(20)6-8-18(21,22)9-7-17;2*19-17(7-2-1-3-8-17)9-6-13-16-12(14-10-23-11-25(13)14)4-5-15(24-16)18(20,21)22/h3*1-4,11-13,16H,5-10H2,(H2,21,24);1-3,10-11,14H,4-9H2;2*4-5,10-11,13H,1-3,6-9H2.

What are the key properties of 6-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole;bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide)?

6-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole;bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide) has a molecular weight of 2043.74 g/mol, XLogP of 27.29, 21 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole;bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide) is sourced from PubChem (CID 159908977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).