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

C27H25ClF3N5O2S — CID 118006320

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

[4-chloro-2-methoxy-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (PubChem CID 118006320) has the molecular formula C27H25ClF3N5O2S and a molecular weight of 576.04 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.

Molecular Properties

• Compound Name: [4-chloro-2-methoxy-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
• PubChem CID: 118006320
• Molecular Formula: C27H25ClF3N5O2S
• Molecular Weight: 576.04 g/mol
• Exact Mass: 575.14
• IUPAC Name: [4-chloro-2-methoxy-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
• SMILES: COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)s1
• InChI: InChI=1S/C27H25ClF3N5O2S/c1-14-32-12-21(35(14)3)26(37,22-13-33-15(2)36(22)4)16-6-8-20-18(10-16)24(28)19(25(34-20)38-5)11-17-7-9-23(39-17)27(29,30)31/h6-10,12-13,37H,11H2,1-5H3
• InChIKey: ILKCFKKWWYYQEL-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 77.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.04
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [4-chloro-2-methoxy-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (CID 118006320) is [4-chloro-2-methoxy-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.

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

The canonical SMILES for [4-chloro-2-methoxy-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)s1.

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

The InChIKey is ILKCFKKWWYYQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N5O2S/c1-14-32-12-21(35(14)3)26(37,22-13-33-15(2)36(22)4)16-6-8-20-18(10-16)24(28)19(25(34-20)38-5)11-17-7-9-23(39-17)27(29,30)31/h6-10,12-13,37H,11H2,1-5H3.

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

[4-chloro-2-methoxy-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol has a molecular weight of 576.04 g/mol, XLogP of 5.94, 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-[[5-(trifluoromethyl)thiophen-2-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is sourced from PubChem (CID 118006320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).