6-fluoro-4-[4-[(R)-methoxy-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline

C24H21F4N3O — CID 138664069

About 6-fluoro-4-[4-[(R)-methoxy-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline

6-fluoro-4-[4-[(R)-methoxy-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline (PubChem CID 138664069) has the molecular formula C24H21F4N3O and a molecular weight of 443.44 g/mol. Its IUPAC name is 6-fluoro-4-[4-[(R)-methoxy-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline.

Molecular Properties

• Compound Name: 6-fluoro-4-[4-[(R)-methoxy-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline
• PubChem CID: 138664069
• Molecular Formula: C24H21F4N3O
• Molecular Weight: 443.44 g/mol
• Exact Mass: 443.16
• IUPAC Name: 6-fluoro-4-[4-[(R)-methoxy-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline
• SMILES: CO[C@@H](c1nc2c(F)c(F)c(F)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1
• InChI: InChI=1S/C24H21F4N3O/c1-32-23(24-30-19-11-17(26)20(27)21(28)22(19)31-24)13-4-2-12(3-5-13)15-8-9-29-18-7-6-14(25)10-16(15)18/h6-13,23H,2-5H2,1H3,(H,30,31)/t12?,13?,23-/m1/s1
• InChIKey: WXQJCMVGLXVFMD-RKLPPVLTSA-N
• XLogP: 6.33
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.44
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[4-[(R)-methoxy-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline?

The IUPAC name of 6-fluoro-4-[4-[(R)-methoxy-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline (CID 138664069) is 6-fluoro-4-[4-[(R)-methoxy-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline.

What is the SMILES notation for 6-fluoro-4-[4-[(R)-methoxy-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline?

The canonical SMILES for 6-fluoro-4-[4-[(R)-methoxy-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline is CO[C@@H](c1nc2c(F)c(F)c(F)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.

What is the InChIKey of 6-fluoro-4-[4-[(R)-methoxy-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline?

The InChIKey is WXQJCMVGLXVFMD-RKLPPVLTSA-N. The full InChI is InChI=1S/C24H21F4N3O/c1-32-23(24-30-19-11-17(26)20(27)21(28)22(19)31-24)13-4-2-12(3-5-13)15-8-9-29-18-7-6-14(25)10-16(15)18/h6-13,23H,2-5H2,1H3,(H,30,31)/t12?,13?,23-/m1/s1.

What are the key properties of 6-fluoro-4-[4-[(R)-methoxy-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline?

6-fluoro-4-[4-[(R)-methoxy-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline has a molecular weight of 443.44 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-4-[4-[(R)-methoxy-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline is sourced from PubChem (CID 138664069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).