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

C25H24F3N3O — CID 56593804

IUPACN-(furan-2-ylmethyl)-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine
SMILESFC(F)(F)c1cccc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c1
InChIInChI=1S/C25H24F3N3O/c26-25(27,28)20-5-1-4-18(15-20)14-19-7-8-22-23(9-12-31-24(22)16-19)30-11-3-10-29-17-21-6-2-13-32-21/h1-2,4-9,12-13,15-16,29H,3,10-11,14,17H2,(H,30,31)
InChIKeyLXVRVQPBCVZLRX-UHFFFAOYSA-N
MW439.48 g/mol
LogP6.03
Rot. Bonds9

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

N-(furan-2-ylmethyl)-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine (PubChem CID 56593804) has the molecular formula C25H24F3N3O and a molecular weight of 439.48 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine
PubChem CID56593804
Molecular FormulaC25H24F3N3O
Molecular Weight439.48 g/mol
Exact Mass439.19
IUPAC NameN-(furan-2-ylmethyl)-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine
SMILESFC(F)(F)c1cccc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c1
InChIInChI=1S/C25H24F3N3O/c26-25(27,28)20-5-1-4-18(15-20)14-19-7-8-22-23(9-12-31-24(22)16-19)30-11-3-10-29-17-21-6-2-13-32-21/h1-2,4-9,12-13,15-16,29H,3,10-11,14,17H2,(H,30,31)
InChIKeyLXVRVQPBCVZLRX-UHFFFAOYSA-N
XLogP6.03
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 56.03
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-(furan-2-ylmethyl)-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine?
The IUPAC name of N-(furan-2-ylmethyl)-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine (CID 56593804) is N-(furan-2-ylmethyl)-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N-(furan-2-ylmethyl)-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N-(furan-2-ylmethyl)-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine is FC(F)(F)c1cccc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c1.
What is the InChIKey of N-(furan-2-ylmethyl)-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine?
The InChIKey is LXVRVQPBCVZLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O/c26-25(27,28)20-5-1-4-18(15-20)14-19-7-8-22-23(9-12-31-24(22)16-19)30-11-3-10-29-17-21-6-2-13-32-21/h1-2,4-9,12-13,15-16,29H,3,10-11,14,17H2,(H,30,31).
What are the key properties of N-(furan-2-ylmethyl)-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine?
N-(furan-2-ylmethyl)-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine has a molecular weight of 439.48 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 56593804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).