N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine

C28H27F4N3O — CID 56589546

IUPACN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3cccc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C28H27F4N3O/c1-36-27-9-7-23(29)17-21(27)18-33-11-3-12-34-25-10-13-35-26-16-20(6-8-24(25)26)14-19-4-2-5-22(15-19)28(30,31)32/h2,4-10,13,15-17,33H,3,11-12,14,18H2,1H3,(H,34,35)
InChIKeyYYAAUSAAJVJTJS-UHFFFAOYSA-N
MW497.54 g/mol
LogP6.58
Rot. Bonds10

About N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine

N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine (PubChem CID 56589546) has the molecular formula C28H27F4N3O and a molecular weight of 497.54 g/mol. Its IUPAC name is N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine
PubChem CID56589546
Molecular FormulaC28H27F4N3O
Molecular Weight497.54 g/mol
Exact Mass497.21
IUPAC NameN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3cccc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C28H27F4N3O/c1-36-27-9-7-23(29)17-21(27)18-33-11-3-12-34-25-10-13-35-26-16-20(6-8-24(25)26)14-19-4-2-5-22(15-19)28(30,31)32/h2,4-10,13,15-17,33H,3,11-12,14,18H2,1H3,(H,34,35)
InChIKeyYYAAUSAAJVJTJS-UHFFFAOYSA-N
XLogP6.58
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine?
The IUPAC name of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine (CID 56589546) is N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine is COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3cccc(C(F)(F)F)c3)ccc12.
What is the InChIKey of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine?
The InChIKey is YYAAUSAAJVJTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N3O/c1-36-27-9-7-23(29)17-21(27)18-33-11-3-12-34-25-10-13-35-26-16-20(6-8-24(25)26)14-19-4-2-5-22(15-19)28(30,31)32/h2,4-10,13,15-17,33H,3,11-12,14,18H2,1H3,(H,34,35).
What are the key properties of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine?
N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine has a molecular weight of 497.54 g/mol, XLogP of 6.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 56589546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).