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

C31H34ClF3N8O2 — CID 118022030

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

[4-chloro-2-methoxy-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (PubChem CID 118022030) has the molecular formula C31H34ClF3N8O2 and a molecular weight of 643.11 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.

Molecular Properties

• Compound Name: [4-chloro-2-methoxy-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
• PubChem CID: 118022030
• Molecular Formula: C31H34ClF3N8O2
• Molecular Weight: 643.11 g/mol
• Exact Mass: 642.24
• IUPAC Name: [4-chloro-2-methoxy-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
• SMILES: COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CN1CCC(n2ccc(C(F)(F)F)n2)CC1
• InChI: InChI=1S/C31H34ClF3N8O2/c1-18-36-15-26(40(18)3)30(44,27-16-37-19(2)41(27)4)20-6-7-24-22(14-20)28(32)23(29(38-24)45-5)17-42-11-8-21(9-12-42)43-13-10-25(39-43)31(33,34)35/h6-7,10,13-16,21,44H,8-9,11-12,17H2,1-5H3
• InChIKey: IXHXFKFWIUYXTR-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 99.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.11
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [4-chloro-2-methoxy-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (CID 118022030) is [4-chloro-2-methoxy-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.

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

The canonical SMILES for [4-chloro-2-methoxy-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CN1CCC(n2ccc(C(F)(F)F)n2)CC1.

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

The InChIKey is IXHXFKFWIUYXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF3N8O2/c1-18-36-15-26(40(18)3)30(44,27-16-37-19(2)41(27)4)20-6-7-24-22(14-20)28(32)23(29(38-24)45-5)17-42-11-8-21(9-12-42)43-13-10-25(39-43)31(33,34)35/h6-7,10,13-16,21,44H,8-9,11-12,17H2,1-5H3.

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

[4-chloro-2-methoxy-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol has a molecular weight of 643.11 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-methoxy-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is sourced from PubChem (CID 118022030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).