7-[(3-fluoro-4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-fluoropyridin-3-amine;3-fluoro-4-(trifluoromethyl)benzaldehyde;quinolin-8-ol

C45H36F6N6O3 — CID 159167087

IUPAC7-[(3-fluoro-4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-fluoropyridin-3-amine;3-fluoro-4-(trifluoromethyl)benzaldehyde;quinolin-8-ol
SMILESCc1ccc(NC(c2ccc(C)c(F)c2)c2ccc3cccnc3c2O)cn1.Nc1ccc(F)nc1.O=Cc1ccc(C(F)(F)F)c(F)c1.Oc1cccc2cccnc12
InChIInChI=1S/C23H20FN3O.C9H7NO.C8H4F4O.C5H5FN2/c1-14-5-7-17(12-20(14)24)21(27-18-9-6-15(2)26-13-18)19-10-8-16-4-3-11-25-22(16)23(19)28;11-8-5-1-3-7-4-2-6-10-9(7)8;9-7-3-5(4-13)1-2-6(7)8(10,11)12;6-5-2-1-4(7)3-8-5/h3-13,21,27-28H,1-2H3;1-6,11H;1-4H;1-3H,7H2
InChIKeyKLFBENKRXCHBJX-UHFFFAOYSA-N
MW822.81 g/mol
LogP10.69
Rot. Bonds5

About 7-[(3-fluoro-4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-fluoropyridin-3-amine;3-fluoro-4-(trifluoromethyl)benzaldehyde;quinolin-8-ol

7-[(3-fluoro-4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-fluoropyridin-3-amine;3-fluoro-4-(trifluoromethyl)benzaldehyde;quinolin-8-ol (PubChem CID 159167087) has the molecular formula C45H36F6N6O3 and a molecular weight of 822.81 g/mol. Its IUPAC name is 7-[(3-fluoro-4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-fluoropyridin-3-amine;3-fluoro-4-(trifluoromethyl)benzaldehyde;quinolin-8-ol.

Molecular Properties

Compound Name7-[(3-fluoro-4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-fluoropyridin-3-amine;3-fluoro-4-(trifluoromethyl)benzaldehyde;quinolin-8-ol
PubChem CID159167087
Molecular FormulaC45H36F6N6O3
Molecular Weight822.81 g/mol
Exact Mass822.28
IUPAC Name7-[(3-fluoro-4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-fluoropyridin-3-amine;3-fluoro-4-(trifluoromethyl)benzaldehyde;quinolin-8-ol
SMILESCc1ccc(NC(c2ccc(C)c(F)c2)c2ccc3cccnc3c2O)cn1.Nc1ccc(F)nc1.O=Cc1ccc(C(F)(F)F)c(F)c1.Oc1cccc2cccnc12
InChIInChI=1S/C23H20FN3O.C9H7NO.C8H4F4O.C5H5FN2/c1-14-5-7-17(12-20(14)24)21(27-18-9-6-15(2)26-13-18)19-10-8-16-4-3-11-25-22(16)23(19)28;11-8-5-1-3-7-4-2-6-10-9(7)8;9-7-3-5(4-13)1-2-6(7)8(10,11)12;6-5-2-1-4(7)3-8-5/h3-13,21,27-28H,1-2H3;1-6,11H;1-4H;1-3H,7H2
InChIKeyKLFBENKRXCHBJX-UHFFFAOYSA-N
XLogP10.69
TPSA147.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.81
LogP ≤ 510.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(8-Hydroxyquinolin-7-YL)(4-methylphenyl)methyl]benzamide
CID 2871966
n-[(8-Hydroxyquinolin-7-yl)(phenyl)methyl]benzamide
CID 2871881
7-[(4-Fluorophenyl)-(pyridin-3-ylamino)methyl]-2-methylquinolin-8-ol
CID 58533644
N-[(2-fluorophenyl)(8-hydroxy-7-quinolinyl)methyl]benzamide
CID 23824081
7-[(2-Fluorophenyl)-(pyridin-3-ylamino)methyl]-2-methylquinolin-8-ol
CID 137639582
Rac-7-((pyridin-3-ylamino)(4-(trifluoromethyl)phenyl)methyl)quinolin-8-ol
CID 2976838
Cambridge id 5838029
CID 2871922
Methyl 3-{[(8-hydroxyquinolin-7-yl)(pyridin-2-yl)methyl]amino}benzoate
CID 16449538
7-[(2,4-Difluorophenyl)-(pyridin-3-ylamino)methyl]-2-methylquinolin-8-ol
CID 137644397
Methyl 2-(((8-hydroxy-7-quinolinyl)(2-pyridinyl)methyl)amino)benzoate
CID 251796
N-[2-[bis[2-[(8-hydroxyquinoline-7-carbonyl)amino]ethyl]amino]ethyl]-8-hydroxyquinoline-7-carboxamide
CID 15778956
8-hydroxy-N-[4-(hydroxymethyl)-7-[(8-hydroxyquinoline-7-carbonyl)amino]-4-[3-[(8-hydroxyquinoline-7-carbonyl)amino]propyl]heptyl]quinoline-7-carboxamide
CID 44333507

Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluoro-4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-fluoropyridin-3-amine;3-fluoro-4-(trifluoromethyl)benzaldehyde;quinolin-8-ol?
The IUPAC name of 7-[(3-fluoro-4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-fluoropyridin-3-amine;3-fluoro-4-(trifluoromethyl)benzaldehyde;quinolin-8-ol (CID 159167087) is 7-[(3-fluoro-4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-fluoropyridin-3-amine;3-fluoro-4-(trifluoromethyl)benzaldehyde;quinolin-8-ol.
What is the SMILES notation for 7-[(3-fluoro-4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-fluoropyridin-3-amine;3-fluoro-4-(trifluoromethyl)benzaldehyde;quinolin-8-ol?
The canonical SMILES for 7-[(3-fluoro-4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-fluoropyridin-3-amine;3-fluoro-4-(trifluoromethyl)benzaldehyde;quinolin-8-ol is Cc1ccc(NC(c2ccc(C)c(F)c2)c2ccc3cccnc3c2O)cn1.Nc1ccc(F)nc1.O=Cc1ccc(C(F)(F)F)c(F)c1.Oc1cccc2cccnc12.
What is the InChIKey of 7-[(3-fluoro-4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-fluoropyridin-3-amine;3-fluoro-4-(trifluoromethyl)benzaldehyde;quinolin-8-ol?
The InChIKey is KLFBENKRXCHBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O.C9H7NO.C8H4F4O.C5H5FN2/c1-14-5-7-17(12-20(14)24)21(27-18-9-6-15(2)26-13-18)19-10-8-16-4-3-11-25-22(16)23(19)28;11-8-5-1-3-7-4-2-6-10-9(7)8;9-7-3-5(4-13)1-2-6(7)8(10,11)12;6-5-2-1-4(7)3-8-5/h3-13,21,27-28H,1-2H3;1-6,11H;1-4H;1-3H,7H2.
What are the key properties of 7-[(3-fluoro-4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-fluoropyridin-3-amine;3-fluoro-4-(trifluoromethyl)benzaldehyde;quinolin-8-ol?
7-[(3-fluoro-4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-fluoropyridin-3-amine;3-fluoro-4-(trifluoromethyl)benzaldehyde;quinolin-8-ol has a molecular weight of 822.81 g/mol, XLogP of 10.69, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluoro-4-methylphenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol;6-fluoropyridin-3-amine;3-fluoro-4-(trifluoromethyl)benzaldehyde;quinolin-8-ol is sourced from PubChem (CID 159167087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).