7-[(S)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol

C23H26F3N3O2+2 — CID 7565070

IUPAC7-[(S)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
SMILESOCC[NH+]1CC[NH+]([C@@H](c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)CC1
InChIInChI=1S/C23H24F3N3O2/c24-23(25,26)18-6-3-17(4-7-18)21(29-12-10-28(11-13-29)14-15-30)19-8-5-16-2-1-9-27-20(16)22(19)31/h1-9,21,30-31H,10-15H2/p+2/t21-/m0/s1
InChIKeyGFRXMINJBHBBBN-NRFANRHFSA-P
MW433.47 g/mol
LogP0.82
Rot. Bonds5

About 7-[(S)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol

7-[(S)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol (PubChem CID 7565070) has the molecular formula C23H26F3N3O2+2 and a molecular weight of 433.47 g/mol. Its IUPAC name is 7-[(S)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[(S)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
PubChem CID7565070
Molecular FormulaC23H26F3N3O2+2
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name7-[(S)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
SMILESOCC[NH+]1CC[NH+]([C@@H](c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)CC1
InChIInChI=1S/C23H24F3N3O2/c24-23(25,26)18-6-3-17(4-7-18)21(29-12-10-28(11-13-29)14-15-30)19-8-5-16-2-1-9-27-20(16)22(19)31/h1-9,21,30-31H,10-15H2/p+2/t21-/m0/s1
InChIKeyGFRXMINJBHBBBN-NRFANRHFSA-P
XLogP0.82
TPSA62.23 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(R)-piperidin-1-ium-1-yl-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
CID 6988629
7-[(R)-piperidin-1-ium-1-yl(pyridin-4-yl)methyl]quinolin-8-ol
CID 7122108
7-[(S)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]quinolin-8-ol
CID 6920079
7-[(R)-(3-hydroxyphenyl)-pyrrolidin-1-ium-1-ylmethyl]quinolin-8-ol
CID 6920074
7-[piperidin-1-ium-1-yl(pyridin-2-yl)methyl]quinolin-8-ol
CID 5092864
7-[(R)-(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
CID 7122140
7-[1-[4-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinolin-8-ol
CID 58542713
7-[2-(4-methyl-2-pyridinyl)-1-[4-(trifluoromethyl)phenyl]ethyl]quinolin-8-ol
CID 58542726
7-[2-(5-chloro-3-methyl-2-pyridinyl)-1-[4-(trifluoromethyl)phenyl]ethyl]quinolin-8-ol
CID 58542907
7-[2-(5-chloro-4-methyl-2-pyridinyl)-1-[4-(trifluoromethyl)phenyl]ethyl]quinolin-8-ol
CID 58543119
7-[(S)-[(4-methylpyridin-1-ium-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
CID 7025586
(8-hydroxyquinolin-7-yl)methanediol
CID 145367917

Frequently Asked Questions

What is the IUPAC name of 7-[(S)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
The IUPAC name of 7-[(S)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol (CID 7565070) is 7-[(S)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol.
What is the SMILES notation for 7-[(S)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
The canonical SMILES for 7-[(S)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol is OCC[NH+]1CC[NH+]([C@@H](c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)CC1.
What is the InChIKey of 7-[(S)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
The InChIKey is GFRXMINJBHBBBN-NRFANRHFSA-P. The full InChI is InChI=1S/C23H24F3N3O2/c24-23(25,26)18-6-3-17(4-7-18)21(29-12-10-28(11-13-29)14-15-30)19-8-5-16-2-1-9-27-20(16)22(19)31/h1-9,21,30-31H,10-15H2/p+2/t21-/m0/s1.
What are the key properties of 7-[(S)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
7-[(S)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol has a molecular weight of 433.47 g/mol, XLogP of 0.82, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(S)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol is sourced from PubChem (CID 7565070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).