[4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol

C25H28ClF3N6O2 — CID 118023100

About [4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol

[4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (PubChem CID 118023100) has the molecular formula C25H28ClF3N6O2 and a molecular weight of 536.99 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.

Molecular Properties

• Compound Name: [4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
• PubChem CID: 118023100
• Molecular Formula: C25H28ClF3N6O2
• Molecular Weight: 536.99 g/mol
• Exact Mass: 536.19
• IUPAC Name: [4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
• SMILES: COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CN[C@H](C)C(F)(F)F
• InChI: InChI=1S/C25H28ClF3N6O2/c1-13(25(27,28)29)30-10-18-22(26)17-9-16(7-8-19(17)33-23(18)37-6)24(36,20-11-31-14(2)34(20)4)21-12-32-15(3)35(21)5/h7-9,11-13,30,36H,10H2,1-6H3/t13-/m1/s1
• InChIKey: CXUXDPHYYCAUNS-CYBMUJFWSA-N
• XLogP: 4.31
• TPSA: 90.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.99
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (CID 118023100) is [4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.

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

The canonical SMILES for [4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CN[C@H](C)C(F)(F)F.

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

The InChIKey is CXUXDPHYYCAUNS-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H28ClF3N6O2/c1-13(25(27,28)29)30-10-18-22(26)17-9-16(7-8-19(17)33-23(18)37-6)24(36,20-11-31-14(2)34(20)4)21-12-32-15(3)35(21)5/h7-9,11-13,30,36H,10H2,1-6H3/t13-/m1/s1.

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

[4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol has a molecular weight of 536.99 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is sourced from PubChem (CID 118023100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).