5,6,7-trimethoxy-N,N-dimethyl-3-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-2-amine

C23H26F3N3O3 — CID 42317885

IUPAC5,6,7-trimethoxy-N,N-dimethyl-3-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-2-amine
SMILESCOc1cc2nc(N(C)C)c(CNCc3cccc(C(F)(F)F)c3)cc2c(OC)c1OC
InChIInChI=1S/C23H26F3N3O3/c1-29(2)22-15(13-27-12-14-7-6-8-16(9-14)23(24,25)26)10-17-18(28-22)11-19(30-3)21(32-5)20(17)31-4/h6-11,27H,12-13H2,1-5H3
InChIKeyXUYJAENJKLCVGK-UHFFFAOYSA-N
MW449.47 g/mol
LogP4.64
Rot. Bonds8

About 5,6,7-trimethoxy-N,N-dimethyl-3-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-2-amine

5,6,7-trimethoxy-N,N-dimethyl-3-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-2-amine (PubChem CID 42317885) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is 5,6,7-trimethoxy-N,N-dimethyl-3-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-2-amine.

Molecular Properties

Compound Name5,6,7-trimethoxy-N,N-dimethyl-3-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-2-amine
PubChem CID42317885
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name5,6,7-trimethoxy-N,N-dimethyl-3-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-2-amine
SMILESCOc1cc2nc(N(C)C)c(CNCc3cccc(C(F)(F)F)c3)cc2c(OC)c1OC
InChIInChI=1S/C23H26F3N3O3/c1-29(2)22-15(13-27-12-14-7-6-8-16(9-14)23(24,25)26)10-17-18(28-22)11-19(30-3)21(32-5)20(17)31-4/h6-11,27H,12-13H2,1-5H3
InChIKeyXUYJAENJKLCVGK-UHFFFAOYSA-N
XLogP4.64
TPSA55.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(trifluoromethyl)phenyl]-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine
CID 134015070
N-[(5-fluoro-2-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 119160611
7-fluoro-N,N-dimethyl-3-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]quinolin-2-amine
CID 118758168
6,7-dimethoxy-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146944
2-N-[3-(dimethylamino)phenyl]-6,7-dimethoxy-4-N-[[3-(trifluoromethyl)phenyl]methyl]quinazoline-2,4-diamine
CID 117089958
N-[(6-methyl-2-pyridinyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 60962305
2-methoxy-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 791955
7-methoxy-6-(1-methoxybutan-2-yloxy)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146197
7-methoxy-2-methyl-6-[2-(oxetan-3-yloxy)ethoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146381
N-[(2-bromo-5-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 29275138
N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine;oxalic acid
CID 17367770
6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-quinazolin-4-one
CID 135909907

Frequently Asked Questions

What is the IUPAC name of 5,6,7-trimethoxy-N,N-dimethyl-3-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-2-amine?
The IUPAC name of 5,6,7-trimethoxy-N,N-dimethyl-3-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-2-amine (CID 42317885) is 5,6,7-trimethoxy-N,N-dimethyl-3-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-2-amine.
What is the SMILES notation for 5,6,7-trimethoxy-N,N-dimethyl-3-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-2-amine?
The canonical SMILES for 5,6,7-trimethoxy-N,N-dimethyl-3-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-2-amine is COc1cc2nc(N(C)C)c(CNCc3cccc(C(F)(F)F)c3)cc2c(OC)c1OC.
What is the InChIKey of 5,6,7-trimethoxy-N,N-dimethyl-3-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-2-amine?
The InChIKey is XUYJAENJKLCVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c1-29(2)22-15(13-27-12-14-7-6-8-16(9-14)23(24,25)26)10-17-18(28-22)11-19(30-3)21(32-5)20(17)31-4/h6-11,27H,12-13H2,1-5H3.
What are the key properties of 5,6,7-trimethoxy-N,N-dimethyl-3-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-2-amine?
5,6,7-trimethoxy-N,N-dimethyl-3-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-2-amine has a molecular weight of 449.47 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethoxy-N,N-dimethyl-3-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-2-amine is sourced from PubChem (CID 42317885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).