N'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine

C25H21F6N3O — CID 56594623

IUPACN'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine
SMILESFC(F)(F)c1cc(-c2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H21F6N3O/c26-24(27,28)18-11-17(12-19(14-18)25(29,30)31)16-4-5-21-22(6-9-34-23(21)13-16)33-8-2-7-32-15-20-3-1-10-35-20/h1,3-6,9-14,32H,2,7-8,15H2,(H,33,34)
InChIKeyINMLCFKPZNAUTD-UHFFFAOYSA-N
MW493.45 g/mol
LogP7.12
Rot. Bonds8

About N'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine

N'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine (PubChem CID 56594623) has the molecular formula C25H21F6N3O and a molecular weight of 493.45 g/mol. Its IUPAC name is N'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine
PubChem CID56594623
Molecular FormulaC25H21F6N3O
Molecular Weight493.45 g/mol
Exact Mass493.16
IUPAC NameN'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine
SMILESFC(F)(F)c1cc(-c2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H21F6N3O/c26-24(27,28)18-11-17(12-19(14-18)25(29,30)31)16-4-5-21-22(6-9-34-23(21)13-16)33-8-2-7-32-15-20-3-1-10-35-20/h1,3-6,9-14,32H,2,7-8,15H2,(H,33,34)
InChIKeyINMLCFKPZNAUTD-UHFFFAOYSA-N
XLogP7.12
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.45
LogP ≤ 57.12
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'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine?
The IUPAC name of N'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine (CID 56594623) is N'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine is FC(F)(F)c1cc(-c2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc(C(F)(F)F)c1.
What is the InChIKey of N'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine?
The InChIKey is INMLCFKPZNAUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N3O/c26-24(27,28)18-11-17(12-19(14-18)25(29,30)31)16-4-5-21-22(6-9-34-23(21)13-16)33-8-2-7-32-15-20-3-1-10-35-20/h1,3-6,9-14,32H,2,7-8,15H2,(H,33,34).
What are the key properties of N'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine?
N'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine has a molecular weight of 493.45 g/mol, XLogP of 7.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 56594623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).