N-[2-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]benzo[c][2,6]naphthyridin-5-amine

C26H26F4N4O2 — CID 175921241

IUPACN-[2-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]benzo[c][2,6]naphthyridin-5-amine
SMILESFc1cc(CNCCCCOCCNc2nc3ccccc3c3cnccc23)ccc1OC(F)(F)F
InChIInChI=1S/C26H26F4N4O2/c27-22-15-18(7-8-24(22)36-26(28,29)30)16-31-10-3-4-13-35-14-12-33-25-20-9-11-32-17-21(20)19-5-1-2-6-23(19)34-25/h1-2,5-9,11,15,17,31H,3-4,10,12-14,16H2,(H,33,34)
InChIKeySCJJCQZLEFQBNT-UHFFFAOYSA-N
MW502.51 g/mol
LogP5.82
Rot. Bonds12

About N-[2-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]benzo[c][2,6]naphthyridin-5-amine

N-[2-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]benzo[c][2,6]naphthyridin-5-amine (PubChem CID 175921241) has the molecular formula C26H26F4N4O2 and a molecular weight of 502.51 g/mol. Its IUPAC name is N-[2-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]benzo[c][2,6]naphthyridin-5-amine.

Molecular Properties

Compound NameN-[2-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]benzo[c][2,6]naphthyridin-5-amine
PubChem CID175921241
Molecular FormulaC26H26F4N4O2
Molecular Weight502.51 g/mol
Exact Mass502.20
IUPAC NameN-[2-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]benzo[c][2,6]naphthyridin-5-amine
SMILESFc1cc(CNCCCCOCCNc2nc3ccccc3c3cnccc23)ccc1OC(F)(F)F
InChIInChI=1S/C26H26F4N4O2/c27-22-15-18(7-8-24(22)36-26(28,29)30)16-31-10-3-4-13-35-14-12-33-25-20-9-11-32-17-21(20)19-5-1-2-6-23(19)34-25/h1-2,5-9,11,15,17,31H,3-4,10,12-14,16H2,(H,33,34)
InChIKeySCJJCQZLEFQBNT-UHFFFAOYSA-N
XLogP5.82
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.51
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]benzo[c][2,6]naphthyridin-5-amine?
The IUPAC name of N-[2-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]benzo[c][2,6]naphthyridin-5-amine (CID 175921241) is N-[2-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]benzo[c][2,6]naphthyridin-5-amine.
What is the SMILES notation for N-[2-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]benzo[c][2,6]naphthyridin-5-amine?
The canonical SMILES for N-[2-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]benzo[c][2,6]naphthyridin-5-amine is Fc1cc(CNCCCCOCCNc2nc3ccccc3c3cnccc23)ccc1OC(F)(F)F.
What is the InChIKey of N-[2-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]benzo[c][2,6]naphthyridin-5-amine?
The InChIKey is SCJJCQZLEFQBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N4O2/c27-22-15-18(7-8-24(22)36-26(28,29)30)16-31-10-3-4-13-35-14-12-33-25-20-9-11-32-17-21(20)19-5-1-2-6-23(19)34-25/h1-2,5-9,11,15,17,31H,3-4,10,12-14,16H2,(H,33,34).
What are the key properties of N-[2-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]benzo[c][2,6]naphthyridin-5-amine?
N-[2-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]benzo[c][2,6]naphthyridin-5-amine has a molecular weight of 502.51 g/mol, XLogP of 5.82, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]benzo[c][2,6]naphthyridin-5-amine is sourced from PubChem (CID 175921241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).