4-chloro-3-(trifluoromethyl)benzaldehyde;7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol;2,8-dimethylquinoline;methane;4-methylpyridin-2-amine

C51H50Cl2F6N6O2 — CID 158549256

IUPAC4-chloro-3-(trifluoromethyl)benzaldehyde;7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol;2,8-dimethylquinoline;methane;4-methylpyridin-2-amine
SMILESC.C.Cc1ccc2cccc(C)c2n1.Cc1ccnc(N)c1.Cc1ccnc(NC(c2ccc(Cl)c(C(F)(F)F)c2)c2ccc3ccc(C)nc3c2O)c1.O=Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H19ClF3N3O.C11H11N.C8H4ClF3O.C6H8N2.2CH4/c1-13-9-10-29-20(11-13)31-21(16-6-8-19(25)18(12-16)24(26,27)28)17-7-5-15-4-3-14(2)30-22(15)23(17)32;1-8-4-3-5-10-7-6-9(2)12-11(8)10;9-7-2-1-5(4-13)3-6(7)8(10,11)12;1-5-2-3-8-6(7)4-5;;/h3-12,21,32H,1-2H3,(H,29,31);3-7H,1-2H3;1-4H;2-4H,1H3,(H2,7,8);2*1H4
InChIKeyHPMWMKHEEXTCHL-UHFFFAOYSA-N
MW963.89 g/mol
LogP15.09
Rot. Bonds5

About 4-chloro-3-(trifluoromethyl)benzaldehyde;7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol;2,8-dimethylquinoline;methane;4-methylpyridin-2-amine

4-chloro-3-(trifluoromethyl)benzaldehyde;7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol;2,8-dimethylquinoline;methane;4-methylpyridin-2-amine (PubChem CID 158549256) has the molecular formula C51H50Cl2F6N6O2 and a molecular weight of 963.89 g/mol. Its IUPAC name is 4-chloro-3-(trifluoromethyl)benzaldehyde;7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol;2,8-dimethylquinoline;methane;4-methylpyridin-2-amine.

Molecular Properties

Compound Name4-chloro-3-(trifluoromethyl)benzaldehyde;7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol;2,8-dimethylquinoline;methane;4-methylpyridin-2-amine
PubChem CID158549256
Molecular FormulaC51H50Cl2F6N6O2
Molecular Weight963.89 g/mol
Exact Mass962.33
IUPAC Name4-chloro-3-(trifluoromethyl)benzaldehyde;7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol;2,8-dimethylquinoline;methane;4-methylpyridin-2-amine
SMILESC.C.Cc1ccc2cccc(C)c2n1.Cc1ccnc(N)c1.Cc1ccnc(NC(c2ccc(Cl)c(C(F)(F)F)c2)c2ccc3ccc(C)nc3c2O)c1.O=Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H19ClF3N3O.C11H11N.C8H4ClF3O.C6H8N2.2CH4/c1-13-9-10-29-20(11-13)31-21(16-6-8-19(25)18(12-16)24(26,27)28)17-7-5-15-4-3-14(2)30-22(15)23(17)32;1-8-4-3-5-10-7-6-9(2)12-11(8)10;9-7-2-1-5(4-13)3-6(7)8(10,11)12;1-5-2-3-8-6(7)4-5;;/h3-12,21,32H,1-2H3,(H,29,31);3-7H,1-2H3;1-4H;2-4H,1H3,(H2,7,8);2*1H4
InChIKeyHPMWMKHEEXTCHL-UHFFFAOYSA-N
XLogP15.09
TPSA126.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.89
LogP ≤ 515.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-chloro-3-(trifluoromethyl)benzaldehyde;7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol;2,8-dimethylquinoline;methane;4-methylpyridin-2-amine with MolForge

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Related Compounds

7-[[(5-Chloropyridin-2-yl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
CID 58543184
7-[[(5-Chloro-3-methylpyridin-2-yl)amino]-[2-chloro-5-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
CID 67987469
7-[[4-Chloro-3-(trifluoromethyl)phenyl]-[(4-methylpyridin-2-yl)amino]methyl]-2-methylquinolin-8-ol
CID 53307496
7-[(2-Chloro-5-methylphenyl)-[(5-fluoro-2-pyridinyl)amino]methyl]quinolin-8-ol
CID 58542723
7-[[(5-Chloro-4-methylpyridin-2-yl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
CID 58542841
7-[[4-Chloro-3-(trifluoromethyl)phenyl]-[(5-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
CID 58542871
7-[[4-Chloro-3-(trifluoromethyl)phenyl]-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 58542952
7-[(2-Chloro-6-fluorophenyl)-[(5-fluoro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
CID 58543035
7-[[4-Chloro-3-(trifluoromethyl)phenyl]-[(5-fluoropyridin-2-yl)amino]methyl]quinolin-8-ol
CID 58543043
7-[(2-Chloro-4-fluorophenyl)-[(5-fluoro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
CID 58543087
7-[(2,4-Dichlorophenyl)-[(5-fluoro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
CID 58543151
7-[[(4-Chloropyridin-2-yl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
CID 58543164

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(trifluoromethyl)benzaldehyde;7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol;2,8-dimethylquinoline;methane;4-methylpyridin-2-amine?
The IUPAC name of 4-chloro-3-(trifluoromethyl)benzaldehyde;7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol;2,8-dimethylquinoline;methane;4-methylpyridin-2-amine (CID 158549256) is 4-chloro-3-(trifluoromethyl)benzaldehyde;7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol;2,8-dimethylquinoline;methane;4-methylpyridin-2-amine.
What is the SMILES notation for 4-chloro-3-(trifluoromethyl)benzaldehyde;7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol;2,8-dimethylquinoline;methane;4-methylpyridin-2-amine?
The canonical SMILES for 4-chloro-3-(trifluoromethyl)benzaldehyde;7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol;2,8-dimethylquinoline;methane;4-methylpyridin-2-amine is C.C.Cc1ccc2cccc(C)c2n1.Cc1ccnc(N)c1.Cc1ccnc(NC(c2ccc(Cl)c(C(F)(F)F)c2)c2ccc3ccc(C)nc3c2O)c1.O=Cc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-3-(trifluoromethyl)benzaldehyde;7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol;2,8-dimethylquinoline;methane;4-methylpyridin-2-amine?
The InChIKey is HPMWMKHEEXTCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O.C11H11N.C8H4ClF3O.C6H8N2.2CH4/c1-13-9-10-29-20(11-13)31-21(16-6-8-19(25)18(12-16)24(26,27)28)17-7-5-15-4-3-14(2)30-22(15)23(17)32;1-8-4-3-5-10-7-6-9(2)12-11(8)10;9-7-2-1-5(4-13)3-6(7)8(10,11)12;1-5-2-3-8-6(7)4-5;;/h3-12,21,32H,1-2H3,(H,29,31);3-7H,1-2H3;1-4H;2-4H,1H3,(H2,7,8);2*1H4.
What are the key properties of 4-chloro-3-(trifluoromethyl)benzaldehyde;7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol;2,8-dimethylquinoline;methane;4-methylpyridin-2-amine?
4-chloro-3-(trifluoromethyl)benzaldehyde;7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol;2,8-dimethylquinoline;methane;4-methylpyridin-2-amine has a molecular weight of 963.89 g/mol, XLogP of 15.09, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(trifluoromethyl)benzaldehyde;7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol;2,8-dimethylquinoline;methane;4-methylpyridin-2-amine is sourced from PubChem (CID 158549256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).