tris(1-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol);bis(4-[2-(6,9-difluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1,1-difluoroethyl]cyclohexan-1-ol);1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one

C111H118F23N17O7 — CID 159996646

About tris(1-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol);bis(4-[2-(6,9-difluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1,1-difluoroethyl]cyclohexan-1-ol);1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one

tris(1-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol);bis(4-[2-(6,9-difluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1,1-difluoroethyl]cyclohexan-1-ol);1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 159996646) has the molecular formula C111H118F23N17O7 and a molecular weight of 2239.23 g/mol. Its IUPAC name is tris(1-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol);bis(4-[2-(6,9-difluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1,1-difluoroethyl]cyclohexan-1-ol);1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

• Compound Name: tris(1-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol);bis(4-[2-(6,9-difluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1,1-difluoroethyl]cyclohexan-1-ol);1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
• PubChem CID: 159996646
• Molecular Formula: C111H118F23N17O7
• Molecular Weight: 2239.23 g/mol
• Exact Mass: 2237.90
• IUPAC Name: tris(1-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol);bis(4-[2-(6,9-difluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1,1-difluoroethyl]cyclohexan-1-ol);1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
• SMILES: CC(C)(C)C(=O)N1CCC(C(O)CC2c3ncccc3-c3cncn32)CC1.OC(CC1c2nc(C(F)(F)F)ccc2-c2cncn21)C1CCC(F)(F)CC1.OC(CC1c2nc(C(F)(F)F)ccc2-c2cncn21)C1CCC(F)(F)CC1.OC(CC1c2nc(C(F)(F)F)ccc2-c2cncn21)C1CCC(F)(F)CC1.OC1CCC(C(F)(F)CC2c3c(F)ccc(F)c3-c3cncn32)CC1.OC1CCC(C(F)(F)CC2c3c(F)ccc(F)c3-c3cncn32)CC1
• InChI: InChI=1S/C21H28N4O2.3C18H18F5N3O.2C18H18F4N2O/c1-21(2,3)20(27)24-9-6-14(7-10-24)18(26)11-16-19-15(5-4-8-23-19)17-12-22-13-25(16)17;3*19-17(20)5-3-10(4-6-17)14(27)7-12-16-11(13-8-24-9-26(12)13)1-2-15(25-16)18(21,22)23;2*19-12-5-6-13(20)17-15-8-23-9-24(15)14(16(12)17)7-18(21,22)10-1-3-11(25)4-2-10/h4-5,8,12-14,16,18,26H,6-7,9-11H2,1-3H3;3*1-2,8-10,12,14,27H,3-7H2;2*5-6,8-11,14,25H,1-4,7H2
• InChIKey: OHPVHFDIKBRSQO-UHFFFAOYSA-N
• XLogP: 24.83
• TPSA: 300.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2239.23
LogP ≤ 5	24.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of tris(1-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol);bis(4-[2-(6,9-difluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1,1-difluoroethyl]cyclohexan-1-ol);1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?

The IUPAC name of tris(1-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol);bis(4-[2-(6,9-difluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1,1-difluoroethyl]cyclohexan-1-ol);1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 159996646) is tris(1-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol);bis(4-[2-(6,9-difluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1,1-difluoroethyl]cyclohexan-1-ol);1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one.

What is the SMILES notation for tris(1-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol);bis(4-[2-(6,9-difluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1,1-difluoroethyl]cyclohexan-1-ol);1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?

The canonical SMILES for tris(1-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol);bis(4-[2-(6,9-difluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1,1-difluoroethyl]cyclohexan-1-ol);1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC(C(O)CC2c3ncccc3-c3cncn32)CC1.OC(CC1c2nc(C(F)(F)F)ccc2-c2cncn21)C1CCC(F)(F)CC1.OC(CC1c2nc(C(F)(F)F)ccc2-c2cncn21)C1CCC(F)(F)CC1.OC(CC1c2nc(C(F)(F)F)ccc2-c2cncn21)C1CCC(F)(F)CC1.OC1CCC(C(F)(F)CC2c3c(F)ccc(F)c3-c3cncn32)CC1.OC1CCC(C(F)(F)CC2c3c(F)ccc(F)c3-c3cncn32)CC1.

What is the InChIKey of tris(1-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol);bis(4-[2-(6,9-difluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1,1-difluoroethyl]cyclohexan-1-ol);1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?

The InChIKey is OHPVHFDIKBRSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.3C18H18F5N3O.2C18H18F4N2O/c1-21(2,3)20(27)24-9-6-14(7-10-24)18(26)11-16-19-15(5-4-8-23-19)17-12-22-13-25(16)17;3*19-17(20)5-3-10(4-6-17)14(27)7-12-16-11(13-8-24-9-26(12)13)1-2-15(25-16)18(21,22)23;2*19-12-5-6-13(20)17-15-8-23-9-24(15)14(16(12)17)7-18(21,22)10-1-3-11(25)4-2-10/h4-5,8,12-14,16,18,26H,6-7,9-11H2,1-3H3;3*1-2,8-10,12,14,27H,3-7H2;2*5-6,8-11,14,25H,1-4,7H2.

What are the key properties of tris(1-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol);bis(4-[2-(6,9-difluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1,1-difluoroethyl]cyclohexan-1-ol);1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?

tris(1-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol);bis(4-[2-(6,9-difluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1,1-difluoroethyl]cyclohexan-1-ol);1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 2239.23 g/mol, XLogP of 24.83, 18 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tris(1-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol);bis(4-[2-(6,9-difluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1,1-difluoroethyl]cyclohexan-1-ol);1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 159996646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).