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-[1,1-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);bis(4-[1,1-difluoro-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);1-[4-(hydroxymethyl)cyclohexyl]-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol

C108H119F15N14O7 — CID 159872921

About 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-[1,1-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);bis(4-[1,1-difluoro-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);1-[4-(hydroxymethyl)cyclohexyl]-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol

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-[1,1-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);bis(4-[1,1-difluoro-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);1-[4-(hydroxymethyl)cyclohexyl]-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol (PubChem CID 159872921) has the molecular formula C108H119F15N14O7 and a molecular weight of 2010.20 g/mol. Its IUPAC name is 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-[1,1-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);bis(4-[1,1-difluoro-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);1-[4-(hydroxymethyl)cyclohexyl]-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol.

Molecular Properties

• Compound Name: 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-[1,1-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);bis(4-[1,1-difluoro-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);1-[4-(hydroxymethyl)cyclohexyl]-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol
• PubChem CID: 159872921
• Molecular Formula: C108H119F15N14O7
• Molecular Weight: 2010.20 g/mol
• Exact Mass: 2008.91
• IUPAC Name: 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-[1,1-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);bis(4-[1,1-difluoro-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);1-[4-(hydroxymethyl)cyclohexyl]-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol
• SMILES: OC(CC1c2nc(C(F)(F)F)ccc2-c2cncn21)C1CCC(F)(F)CC1.OC1CCC(C(F)(F)CC2c3c(F)cccc3-c3cncn32)CC1.OC1CCC(C(F)(F)CC2c3c(F)cccc3-c3cncn32)CC1.OC1CCC(C(F)(F)CC2c3ccccc3-c3cncn32)CC1.OC1CCC(C(F)(F)CC2c3ccccc3-c3cncn32)CC1.OCC1CCC(C(O)CC2c3ncccc3-c3cncn32)CC1
• InChI: InChI=1S/C18H18F5N3O.2C18H19F3N2O.2C18H20F2N2O.C18H23N3O2/c19-17(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*19-14-3-1-2-13-16-9-22-10-23(16)15(17(13)14)8-18(20,21)11-4-6-12(24)7-5-11;2*19-18(20,12-5-7-13(23)8-6-12)9-16-14-3-1-2-4-15(14)17-10-21-11-22(16)17;22-10-12-3-5-13(6-4-12)17(23)8-15-18-14(2-1-7-20-18)16-9-19-11-21(15)16/h1-2,8-10,12,14,27H,3-7H2;2*1-3,9-12,15,24H,4-8H2;2*1-4,10-13,16,23H,5-9H2;1-2,7,9,11-13,15,17,22-23H,3-6,8,10H2
• InChIKey: NSNPTRATJPEOKH-UHFFFAOYSA-N
• XLogP: 23.24
• TPSA: 274.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2010.20
LogP ≤ 5	23.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 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-[1,1-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);bis(4-[1,1-difluoro-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);1-[4-(hydroxymethyl)cyclohexyl]-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol?

The IUPAC name of 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-[1,1-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);bis(4-[1,1-difluoro-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);1-[4-(hydroxymethyl)cyclohexyl]-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol (CID 159872921) is 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-[1,1-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);bis(4-[1,1-difluoro-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);1-[4-(hydroxymethyl)cyclohexyl]-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol.

What is the SMILES notation for 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-[1,1-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);bis(4-[1,1-difluoro-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);1-[4-(hydroxymethyl)cyclohexyl]-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol?

The canonical SMILES for 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-[1,1-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);bis(4-[1,1-difluoro-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);1-[4-(hydroxymethyl)cyclohexyl]-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol is OC(CC1c2nc(C(F)(F)F)ccc2-c2cncn21)C1CCC(F)(F)CC1.OC1CCC(C(F)(F)CC2c3c(F)cccc3-c3cncn32)CC1.OC1CCC(C(F)(F)CC2c3c(F)cccc3-c3cncn32)CC1.OC1CCC(C(F)(F)CC2c3ccccc3-c3cncn32)CC1.OC1CCC(C(F)(F)CC2c3ccccc3-c3cncn32)CC1.OCC1CCC(C(O)CC2c3ncccc3-c3cncn32)CC1.

What is the InChIKey of 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-[1,1-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);bis(4-[1,1-difluoro-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);1-[4-(hydroxymethyl)cyclohexyl]-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol?

The InChIKey is NSNPTRATJPEOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N3O.2C18H19F3N2O.2C18H20F2N2O.C18H23N3O2/c19-17(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*19-14-3-1-2-13-16-9-22-10-23(16)15(17(13)14)8-18(20,21)11-4-6-12(24)7-5-11;2*19-18(20,12-5-7-13(23)8-6-12)9-16-14-3-1-2-4-15(14)17-10-21-11-22(16)17;22-10-12-3-5-13(6-4-12)17(23)8-15-18-14(2-1-7-20-18)16-9-19-11-21(15)16/h1-2,8-10,12,14,27H,3-7H2;2*1-3,9-12,15,24H,4-8H2;2*1-4,10-13,16,23H,5-9H2;1-2,7,9,11-13,15,17,22-23H,3-6,8,10H2.

What are the key properties of 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-[1,1-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);bis(4-[1,1-difluoro-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);1-[4-(hydroxymethyl)cyclohexyl]-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol?

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-[1,1-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);bis(4-[1,1-difluoro-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);1-[4-(hydroxymethyl)cyclohexyl]-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol has a molecular weight of 2010.20 g/mol, XLogP of 23.24, 19 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[1,1-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);bis(4-[1,1-difluoro-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol);1-[4-(hydroxymethyl)cyclohexyl]-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol is sourced from PubChem (CID 159872921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).