N-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-(trifluoromethyl)quinolin-4-amine

C26H23F3N2O2 — CID 44532298

IUPACN-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-(trifluoromethyl)quinolin-4-amine
SMILESCOc1cc(Nc2ccnc3ccc(C(F)(F)F)cc23)ccc1OCCCc1ccccc1
InChIInChI=1S/C26H23F3N2O2/c1-32-25-17-20(10-12-24(25)33-15-5-8-18-6-3-2-4-7-18)31-23-13-14-30-22-11-9-19(16-21(22)23)26(27,28)29/h2-4,6-7,9-14,16-17H,5,8,15H2,1H3,(H,30,31)
InChIKeyUTNMFYWYHUAMAT-UHFFFAOYSA-N
MW452.48 g/mol
LogP7.02
Rot. Bonds8

About N-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-(trifluoromethyl)quinolin-4-amine

N-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-(trifluoromethyl)quinolin-4-amine (PubChem CID 44532298) has the molecular formula C26H23F3N2O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is N-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-(trifluoromethyl)quinolin-4-amine.

Molecular Properties

Compound NameN-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-(trifluoromethyl)quinolin-4-amine
PubChem CID44532298
Molecular FormulaC26H23F3N2O2
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC NameN-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-(trifluoromethyl)quinolin-4-amine
SMILESCOc1cc(Nc2ccnc3ccc(C(F)(F)F)cc23)ccc1OCCCc1ccccc1
InChIInChI=1S/C26H23F3N2O2/c1-32-25-17-20(10-12-24(25)33-15-5-8-18-6-3-2-4-7-18)31-23-13-14-30-22-11-9-19(16-21(22)23)26(27,28)29/h2-4,6-7,9-14,16-17H,5,8,15H2,1H3,(H,30,31)
InChIKeyUTNMFYWYHUAMAT-UHFFFAOYSA-N
XLogP7.02
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 57.02
H-Bond Donors ≤ 51
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-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-(trifluoromethyl)quinolin-4-amine?
The IUPAC name of N-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-(trifluoromethyl)quinolin-4-amine (CID 44532298) is N-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-(trifluoromethyl)quinolin-4-amine.
What is the SMILES notation for N-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-(trifluoromethyl)quinolin-4-amine?
The canonical SMILES for N-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-(trifluoromethyl)quinolin-4-amine is COc1cc(Nc2ccnc3ccc(C(F)(F)F)cc23)ccc1OCCCc1ccccc1.
What is the InChIKey of N-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-(trifluoromethyl)quinolin-4-amine?
The InChIKey is UTNMFYWYHUAMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O2/c1-32-25-17-20(10-12-24(25)33-15-5-8-18-6-3-2-4-7-18)31-23-13-14-30-22-11-9-19(16-21(22)23)26(27,28)29/h2-4,6-7,9-14,16-17H,5,8,15H2,1H3,(H,30,31).
What are the key properties of N-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-(trifluoromethyl)quinolin-4-amine?
N-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-(trifluoromethyl)quinolin-4-amine has a molecular weight of 452.48 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-(trifluoromethyl)quinolin-4-amine is sourced from PubChem (CID 44532298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).