[4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol

C30H36ClF3N6O2 — CID 118022176

About [4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol

[4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (PubChem CID 118022176) has the molecular formula C30H36ClF3N6O2 and a molecular weight of 605.11 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.

Molecular Properties

• Compound Name: [4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
• PubChem CID: 118022176
• Molecular Formula: C30H36ClF3N6O2
• Molecular Weight: 605.11 g/mol
• Exact Mass: 604.25
• IUPAC Name: [4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
• SMILES: COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CNCC1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C30H36ClF3N6O2/c1-17-36-15-25(39(17)3)29(41,26-16-37-18(2)40(26)4)21-10-11-24-22(12-21)27(31)23(28(38-24)42-5)14-35-13-19-6-8-20(9-7-19)30(32,33)34/h10-12,15-16,19-20,35,41H,6-9,13-14H2,1-5H3
• InChIKey: RENLYLWEUPYRDO-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 90.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.11
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?

The IUPAC name of [4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (CID 118022176) is [4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.

What is the SMILES notation for [4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?

The canonical SMILES for [4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CNCC1CCC(C(F)(F)F)CC1.

What is the InChIKey of [4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?

The InChIKey is RENLYLWEUPYRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClF3N6O2/c1-17-36-15-25(39(17)3)29(41,26-16-37-18(2)40(26)4)21-10-11-24-22(12-21)27(31)23(28(38-24)42-5)14-35-13-19-6-8-20(9-7-19)30(32,33)34/h10-12,15-16,19-20,35,41H,6-9,13-14H2,1-5H3.

What are the key properties of [4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?

[4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol has a molecular weight of 605.11 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is sourced from PubChem (CID 118022176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).