[3-[[[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinolin-2-yl]oxymethyl]-5-(trifluoromethyl)cyclohexyl]amino]methyl]-4-chloro-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol

C60H66Cl2F6N14O4 — CID 129035502

About [3-[[[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinolin-2-yl]oxymethyl]-5-(trifluoromethyl)cyclohexyl]amino]methyl]-4-chloro-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol

[3-[[[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinolin-2-yl]oxymethyl]-5-(trifluoromethyl)cyclohexyl]amino]methyl]-4-chloro-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (PubChem CID 129035502) has the molecular formula C60H66Cl2F6N14O4 and a molecular weight of 1232.18 g/mol. Its IUPAC name is [3-[[[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinolin-2-yl]oxymethyl]-5-(trifluoromethyl)cyclohexyl]amino]methyl]-4-chloro-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.

Molecular Properties

• Compound Name: [3-[[[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinolin-2-yl]oxymethyl]-5-(trifluoromethyl)cyclohexyl]amino]methyl]-4-chloro-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
• PubChem CID: 129035502
• Molecular Formula: C60H66Cl2F6N14O4
• Molecular Weight: 1232.18 g/mol
• Exact Mass: 1230.47
• IUPAC Name: [3-[[[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinolin-2-yl]oxymethyl]-5-(trifluoromethyl)cyclohexyl]amino]methyl]-4-chloro-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
• SMILES: COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CNC1CC(COc2nc3ccc(C(O)(c4cnc(C)n4C)c4cnc(C)n4C)cc3c(Cl)c2CN2CCC(n3ccc(C(F)(F)F)n3)CC2)CC(C(F)(F)F)C1
• InChI: InChI=1S/C60H66Cl2F6N14O4/c1-32-69-26-49(77(32)5)57(83,50-27-70-33(2)78(50)6)37-10-12-46-42(23-37)53(61)44(55(74-46)85-9)25-73-40-21-36(20-39(22-40)59(63,64)65)31-86-56-45(30-81-17-14-41(15-18-81)82-19-16-48(76-82)60(66,67)68)54(62)43-24-38(11-13-47(43)75-56)58(84,51-28-71-34(3)79(51)7)52-29-72-35(4)80(52)8/h10-13,16,19,23-24,26-29,36,39-41,73,83-84H,14-15,17-18,20-22,25,30-31H2,1-9H3
• InChIKey: AWVMTQQLCSLRQI-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 189.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1232.18
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [3-[[[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinolin-2-yl]oxymethyl]-5-(trifluoromethyl)cyclohexyl]amino]methyl]-4-chloro-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?

The IUPAC name of [3-[[[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinolin-2-yl]oxymethyl]-5-(trifluoromethyl)cyclohexyl]amino]methyl]-4-chloro-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (CID 129035502) is [3-[[[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinolin-2-yl]oxymethyl]-5-(trifluoromethyl)cyclohexyl]amino]methyl]-4-chloro-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.

What is the SMILES notation for [3-[[[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinolin-2-yl]oxymethyl]-5-(trifluoromethyl)cyclohexyl]amino]methyl]-4-chloro-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?

The canonical SMILES for [3-[[[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinolin-2-yl]oxymethyl]-5-(trifluoromethyl)cyclohexyl]amino]methyl]-4-chloro-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CNC1CC(COc2nc3ccc(C(O)(c4cnc(C)n4C)c4cnc(C)n4C)cc3c(Cl)c2CN2CCC(n3ccc(C(F)(F)F)n3)CC2)CC(C(F)(F)F)C1.

What is the InChIKey of [3-[[[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinolin-2-yl]oxymethyl]-5-(trifluoromethyl)cyclohexyl]amino]methyl]-4-chloro-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?

The InChIKey is AWVMTQQLCSLRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H66Cl2F6N14O4/c1-32-69-26-49(77(32)5)57(83,50-27-70-33(2)78(50)6)37-10-12-46-42(23-37)53(61)44(55(74-46)85-9)25-73-40-21-36(20-39(22-40)59(63,64)65)31-86-56-45(30-81-17-14-41(15-18-81)82-19-16-48(76-82)60(66,67)68)54(62)43-24-38(11-13-47(43)75-56)58(84,51-28-71-34(3)79(51)7)52-29-72-35(4)80(52)8/h10-13,16,19,23-24,26-29,36,39-41,73,83-84H,14-15,17-18,20-22,25,30-31H2,1-9H3.

What are the key properties of [3-[[[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinolin-2-yl]oxymethyl]-5-(trifluoromethyl)cyclohexyl]amino]methyl]-4-chloro-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?

[3-[[[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinolin-2-yl]oxymethyl]-5-(trifluoromethyl)cyclohexyl]amino]methyl]-4-chloro-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol has a molecular weight of 1232.18 g/mol, XLogP of 10.40, 16 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinolin-2-yl]oxymethyl]-5-(trifluoromethyl)cyclohexyl]amino]methyl]-4-chloro-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is sourced from PubChem (CID 129035502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).