[4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile

C47H34ClF12N9O6 — CID 118022521

About [4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile

[4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile (PubChem CID 118022521) has the molecular formula C47H34ClF12N9O6 and a molecular weight of 1084.27 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile.

Molecular Properties

• Compound Name: [4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile
• PubChem CID: 118022521
• Molecular Formula: C47H34ClF12N9O6
• Molecular Weight: 1084.27 g/mol
• Exact Mass: 1083.21
• IUPAC Name: [4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile
• SMILES: COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(C#N)c1OCC(F)(F)F.COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1OCC(F)(F)F
• InChI: InChI=1S/C24H17F6N5O3.C23H17ClF6N4O3/c1-35-12-32-10-19(35)23(36,14-4-6-18(33-9-14)24(28,29)30)13-3-5-17-15(7-13)16(8-31)20(21(34-17)37-2)38-11-22(25,26)27;1-34-11-31-9-17(34)22(35,13-4-6-16(32-8-13)23(28,29)30)12-3-5-15-14(7-12)18(24)19(20(33-15)36-2)37-10-21(25,26)27/h3-7,9-10,12,36H,11H2,1-2H3;3-9,11,35H,10H2,1-2H3
• InChIKey: RKLLHXRLLSRKEK-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 188.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.27
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile?

The IUPAC name of [4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile (CID 118022521) is [4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile.

What is the SMILES notation for [4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile?

The canonical SMILES for [4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile is COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(C#N)c1OCC(F)(F)F.COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1OCC(F)(F)F.

What is the InChIKey of [4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile?

The InChIKey is RKLLHXRLLSRKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6N5O3.C23H17ClF6N4O3/c1-35-12-32-10-19(35)23(36,14-4-6-18(33-9-14)24(28,29)30)13-3-5-17-15(7-13)16(8-31)20(21(34-17)37-2)38-11-22(25,26)27;1-34-11-31-9-17(34)22(35,13-4-6-16(32-8-13)23(28,29)30)12-3-5-15-14(7-12)18(24)19(20(33-15)36-2)37-10-21(25,26)27/h3-7,9-10,12,36H,11H2,1-2H3;3-9,11,35H,10H2,1-2H3.

What are the key properties of [4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile?

[4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile has a molecular weight of 1084.27 g/mol, XLogP of 9.76, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile is sourced from PubChem (CID 118022521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).