[4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol

C30H27ClF3N5O2 — CID 118006117

About [4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol

[4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol (PubChem CID 118006117) has the molecular formula C30H27ClF3N5O2 and a molecular weight of 582.03 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol.

Molecular Properties

• Compound Name: [4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol
• PubChem CID: 118006117
• Molecular Formula: C30H27ClF3N5O2
• Molecular Weight: 582.03 g/mol
• Exact Mass: 581.18
• IUPAC Name: [4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol
• SMILES: COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C30H27ClF3N5O2/c1-16-6-9-23(17(2)37-16)29(40,26-15-35-18(3)39(26)4)20-8-10-24-21(13-20)27(31)22(28(38-24)41-5)12-19-7-11-25(36-14-19)30(32,33)34/h6-11,13-15,40H,12H2,1-5H3
• InChIKey: SZQKGJCKDSAVCE-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 85.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.03
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol (CID 118006117) is [4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol.

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

The canonical SMILES for [4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol is COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)nc1.

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

The InChIKey is SZQKGJCKDSAVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N5O2/c1-16-6-9-23(17(2)37-16)29(40,26-15-35-18(3)39(26)4)20-8-10-24-21(13-20)27(31)22(28(38-24)41-5)12-19-7-11-25(36-14-19)30(32,33)34/h6-11,13-15,40H,12H2,1-5H3.

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

[4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol has a molecular weight of 582.03 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol is sourced from PubChem (CID 118006117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).