[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1,5-dimethylimidazol-2-yl)-(2,3-dimethylimidazol-4-yl)methanol

C28H32ClF3N6O2 — CID 129303864

About [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1,5-dimethylimidazol-2-yl)-(2,3-dimethylimidazol-4-yl)methanol

[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1,5-dimethylimidazol-2-yl)-(2,3-dimethylimidazol-4-yl)methanol (PubChem CID 129303864) has the molecular formula C28H32ClF3N6O2 and a molecular weight of 577.05 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1,5-dimethylimidazol-2-yl)-(2,3-dimethylimidazol-4-yl)methanol.

Molecular Properties

• Compound Name: [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1,5-dimethylimidazol-2-yl)-(2,3-dimethylimidazol-4-yl)methanol
• PubChem CID: 129303864
• Molecular Formula: C28H32ClF3N6O2
• Molecular Weight: 577.05 g/mol
• Exact Mass: 576.22
• IUPAC Name: [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1,5-dimethylimidazol-2-yl)-(2,3-dimethylimidazol-4-yl)methanol
• SMILES: COc1nc2ccc(C(O)(c3cnc(C)n3C)c3ncc(C)n3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C28H32ClF3N6O2/c1-16-13-34-26(36(16)3)27(39,23-14-33-17(2)37(23)4)19-6-7-22-20(12-19)24(29)21(25(35-22)40-5)15-38-10-8-18(9-11-38)28(30,31)32/h6-7,12-14,18,39H,8-11,15H2,1-5H3
• InChIKey: HEYMXNFLZXLRLC-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 81.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.05
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1,5-dimethylimidazol-2-yl)-(2,3-dimethylimidazol-4-yl)methanol?

The IUPAC name of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1,5-dimethylimidazol-2-yl)-(2,3-dimethylimidazol-4-yl)methanol (CID 129303864) is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1,5-dimethylimidazol-2-yl)-(2,3-dimethylimidazol-4-yl)methanol.

What is the SMILES notation for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1,5-dimethylimidazol-2-yl)-(2,3-dimethylimidazol-4-yl)methanol?

The canonical SMILES for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1,5-dimethylimidazol-2-yl)-(2,3-dimethylimidazol-4-yl)methanol is COc1nc2ccc(C(O)(c3cnc(C)n3C)c3ncc(C)n3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1.

What is the InChIKey of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1,5-dimethylimidazol-2-yl)-(2,3-dimethylimidazol-4-yl)methanol?

The InChIKey is HEYMXNFLZXLRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N6O2/c1-16-13-34-26(36(16)3)27(39,23-14-33-17(2)37(23)4)19-6-7-22-20(12-19)24(29)21(25(35-22)40-5)15-38-10-8-18(9-11-38)28(30,31)32/h6-7,12-14,18,39H,8-11,15H2,1-5H3.

What are the key properties of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1,5-dimethylimidazol-2-yl)-(2,3-dimethylimidazol-4-yl)methanol?

[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1,5-dimethylimidazol-2-yl)-(2,3-dimethylimidazol-4-yl)methanol has a molecular weight of 577.05 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1,5-dimethylimidazol-2-yl)-(2,3-dimethylimidazol-4-yl)methanol is sourced from PubChem (CID 129303864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).