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

C54H60Cl2F6N12O4 — CID 137481829

About [3-[[[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]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-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]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 137481829) has the molecular formula C54H60Cl2F6N12O4 and a molecular weight of 1126.05 g/mol. Its IUPAC name is [3-[[[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]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-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]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: 137481829
• Molecular Formula: C54H60Cl2F6N12O4
• Molecular Weight: 1126.05 g/mol
• Exact Mass: 1124.41
• IUPAC Name: [3-[[[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]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)c2CN[C@@H](C)C(F)(F)F)CC(C(F)(F)F)C1
• InChI: InChI=1S/C54H60Cl2F6N12O4/c1-27(53(57,58)59)63-20-40-48(56)38-19-34(52(76,45-24-66-30(4)73(45)8)46-25-67-31(5)74(46)9)12-14-42(38)70-50(40)78-26-32-15-35(54(60,61)62)17-36(16-32)68-21-39-47(55)37-18-33(11-13-41(37)69-49(39)77-10)51(75,43-22-64-28(2)71(43)6)44-23-65-29(3)72(44)7/h11-14,18-19,22-25,27,32,35-36,63,68,75-76H,15-17,20-21,26H2,1-10H3/t27-,32?,35?,36?/m0/s1
• InChIKey: KYZUDDGOJLVXMC-IQJPNUKASA-N
• XLogP: 9.39
• TPSA: 180.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.05
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [3-[[[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]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-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]quinolin-2-yl]oxymethyl]-5-(trifluoromethyl)cyclohexyl]amino]methyl]-4-chloro-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (CID 137481829) is [3-[[[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]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-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]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-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]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)c2CN[C@@H](C)C(F)(F)F)CC(C(F)(F)F)C1.

What is the InChIKey of [3-[[[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]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 KYZUDDGOJLVXMC-IQJPNUKASA-N. The full InChI is InChI=1S/C54H60Cl2F6N12O4/c1-27(53(57,58)59)63-20-40-48(56)38-19-34(52(76,45-24-66-30(4)73(45)8)46-25-67-31(5)74(46)9)12-14-42(38)70-50(40)78-26-32-15-35(54(60,61)62)17-36(16-32)68-21-39-47(55)37-18-33(11-13-41(37)69-49(39)77-10)51(75,43-22-64-28(2)71(43)6)44-23-65-29(3)72(44)7/h11-14,18-19,22-25,27,32,35-36,63,68,75-76H,15-17,20-21,26H2,1-10H3/t27-,32?,35?,36?/m0/s1.

What are the key properties of [3-[[[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]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-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]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 1126.05 g/mol, XLogP of 9.39, 16 rotatable bonds, 4 hydrogen bond donors, and 16 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-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]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 137481829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).