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

C23H19F3N3O+ — CID 7025586

IUPAC7-[(S)-[(4-methylpyridin-1-ium-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
SMILESCc1cc[nH+]c(N[C@@H](c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)c1
InChIInChI=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
InChIKeyNGAWFARRBBNJRI-FQEVSTJZSA-O
MW410.42 g/mol
LogP5.28
Rot. Bonds4

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 Name7-[(S)-[(4-methylpyridin-1-ium-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
PubChem CID7025586
Molecular FormulaC23H19F3N3O+
Molecular Weight410.42 g/mol
Exact Mass410.15
IUPAC Name7-[(S)-[(4-methylpyridin-1-ium-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
SMILESCc1cc[nH+]c(N[C@@H](c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)c1
InChIInChI=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
InChIKeyNGAWFARRBBNJRI-FQEVSTJZSA-O
XLogP5.28
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.42
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).