7-[[4-chloro-3-(fluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol

C24H21ClFN3O — CID 90277387

About 7-[[4-chloro-3-(fluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol

7-[[4-chloro-3-(fluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol (PubChem CID 90277387) has the molecular formula C24H21ClFN3O and a molecular weight of 421.90 g/mol. Its IUPAC name is 7-[[4-chloro-3-(fluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol.

Molecular Properties

• Compound Name: 7-[[4-chloro-3-(fluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol
• PubChem CID: 90277387
• Molecular Formula: C24H21ClFN3O
• Molecular Weight: 421.90 g/mol
• Exact Mass: 421.14
• IUPAC Name: 7-[[4-chloro-3-(fluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol
• SMILES: Cc1ccnc(NC(c2ccc(Cl)c(CF)c2)c2ccc3ccc(C)nc3c2O)c1
• InChI: InChI=1S/C24H21ClFN3O/c1-14-9-10-27-21(11-14)29-22(17-6-8-20(25)18(12-17)13-26)19-7-5-16-4-3-15(2)28-23(16)24(19)30/h3-12,22,30H,13H2,1-2H3,(H,27,29)
• InChIKey: MLZZXXJFPBSNGB-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 58.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.90
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[4-chloro-3-(fluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol?

The IUPAC name of 7-[[4-chloro-3-(fluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol (CID 90277387) is 7-[[4-chloro-3-(fluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol.

What is the SMILES notation for 7-[[4-chloro-3-(fluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol?

The canonical SMILES for 7-[[4-chloro-3-(fluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol is Cc1ccnc(NC(c2ccc(Cl)c(CF)c2)c2ccc3ccc(C)nc3c2O)c1.

What is the InChIKey of 7-[[4-chloro-3-(fluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol?

The InChIKey is MLZZXXJFPBSNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O/c1-14-9-10-27-21(11-14)29-22(17-6-8-20(25)18(12-17)13-26)19-7-5-16-4-3-15(2)28-23(16)24(19)30/h3-12,22,30H,13H2,1-2H3,(H,27,29).

What are the key properties of 7-[[4-chloro-3-(fluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol?

7-[[4-chloro-3-(fluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol has a molecular weight of 421.90 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-chloro-3-(fluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol is sourced from PubChem (CID 90277387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).