7-[(S)-[(4-methylpyridin-1-ium-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol

C23H19F3N3O+ — CID 7025586

About 7-[(S)-[(4-methylpyridin-1-ium-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol

7-[(S)-[(4-methylpyridin-1-ium-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol (PubChem CID 7025586) has the molecular formula C23H19F3N3O+ and a molecular weight of 410.42 g/mol. Its IUPAC name is 7-[(S)-[(4-methylpyridin-1-ium-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol.

Molecular Properties

• Compound Name: 7-[(S)-[(4-methylpyridin-1-ium-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
• PubChem CID: 7025586
• Molecular Formula: C23H19F3N3O+
• Molecular Weight: 410.42 g/mol
• Exact Mass: 410.15
• IUPAC Name: 7-[(S)-[(4-methylpyridin-1-ium-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
• SMILES: Cc1cc[nH+]c(N[C@@H](c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)c1
• InChI: InChI=1S/C23H18F3N3O/c1-14-10-12-27-19(13-14)29-20(16-4-7-17(8-5-16)23(24,25)26)18-9-6-15-3-2-11-28-21(15)22(18)30/h2-13,20,30H,1H3,(H,27,29)/p+1/t20-/m0/s1
• InChIKey: NGAWFARRBBNJRI-FQEVSTJZSA-O
• XLogP: 5.28
• TPSA: 59.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.42
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(S)-[(4-methylpyridin-1-ium-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?

The IUPAC name of 7-[(S)-[(4-methylpyridin-1-ium-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol (CID 7025586) is 7-[(S)-[(4-methylpyridin-1-ium-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol.

What is the SMILES notation for 7-[(S)-[(4-methylpyridin-1-ium-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?

The canonical SMILES for 7-[(S)-[(4-methylpyridin-1-ium-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol is Cc1cc[nH+]c(N[C@@H](c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)c1.

What is the InChIKey of 7-[(S)-[(4-methylpyridin-1-ium-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?

The InChIKey is NGAWFARRBBNJRI-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H18F3N3O/c1-14-10-12-27-19(13-14)29-20(16-4-7-17(8-5-16)23(24,25)26)18-9-6-15-3-2-11-28-21(15)22(18)30/h2-13,20,30H,1H3,(H,27,29)/p+1/t20-/m0/s1.

What are the key properties of 7-[(S)-[(4-methylpyridin-1-ium-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?

7-[(S)-[(4-methylpyridin-1-ium-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol has a molecular weight of 410.42 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(S)-[(4-methylpyridin-1-ium-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol is sourced from PubChem (CID 7025586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).