5-[2-[4-[[3-methyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid

C28H28F3N3O5 — CID 164915166

IUPAC5-[2-[4-[[3-methyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESCc1cc(CNCCCCOCCOc2nc3cc(C(=O)O)ccc3c3cnccc23)ccc1OC(F)(F)F
InChIInChI=1S/C28H28F3N3O5/c1-18-14-19(4-7-25(18)39-28(29,30)31)16-32-9-2-3-11-37-12-13-38-26-22-8-10-33-17-23(22)21-6-5-20(27(35)36)15-24(21)34-26/h4-8,10,14-15,17,32H,2-3,9,11-13,16H2,1H3,(H,35,36)
InChIKeyCRHJUMKCZAOJLP-UHFFFAOYSA-N
MW543.54 g/mol
LogP5.65
Rot. Bonds13

About 5-[2-[4-[[3-methyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid

5-[2-[4-[[3-methyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915166) has the molecular formula C28H28F3N3O5 and a molecular weight of 543.54 g/mol. Its IUPAC name is 5-[2-[4-[[3-methyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-[[3-methyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID164915166
Molecular FormulaC28H28F3N3O5
Molecular Weight543.54 g/mol
Exact Mass543.20
IUPAC Name5-[2-[4-[[3-methyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESCc1cc(CNCCCCOCCOc2nc3cc(C(=O)O)ccc3c3cnccc23)ccc1OC(F)(F)F
InChIInChI=1S/C28H28F3N3O5/c1-18-14-19(4-7-25(18)39-28(29,30)31)16-32-9-2-3-11-37-12-13-38-26-22-8-10-33-17-23(22)21-6-5-20(27(35)36)15-24(21)34-26/h4-8,10,14-15,17,32H,2-3,9,11-13,16H2,1H3,(H,35,36)
InChIKeyCRHJUMKCZAOJLP-UHFFFAOYSA-N
XLogP5.65
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.54
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-[2-[4-[[3-methyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-[2-[4-[[3-methyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915166) is 5-[2-[4-[[3-methyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-[2-[4-[[3-methyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-[2-[4-[[3-methyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid is Cc1cc(CNCCCCOCCOc2nc3cc(C(=O)O)ccc3c3cnccc23)ccc1OC(F)(F)F.
What is the InChIKey of 5-[2-[4-[[3-methyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is CRHJUMKCZAOJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O5/c1-18-14-19(4-7-25(18)39-28(29,30)31)16-32-9-2-3-11-37-12-13-38-26-22-8-10-33-17-23(22)21-6-5-20(27(35)36)15-24(21)34-26/h4-8,10,14-15,17,32H,2-3,9,11-13,16H2,1H3,(H,35,36).
What are the key properties of 5-[2-[4-[[3-methyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-[2-[4-[[3-methyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 543.54 g/mol, XLogP of 5.65, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-methyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).