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

C27H25BrF3N3O5 — CID 164915050

IUPAC5-[2-[4-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(OCCOCCCCNCc1cc(Br)cc(OC(F)(F)F)c1)c1ccncc12
InChIInChI=1S/C27H25BrF3N3O5/c28-19-11-17(12-20(14-19)39-27(29,30)31)15-32-6-1-2-8-37-9-10-38-25-22-5-7-33-16-23(22)21-4-3-18(26(35)36)13-24(21)34-25/h3-5,7,11-14,16,32H,1-2,6,8-10,15H2,(H,35,36)
InChIKeyXHRUYQISWOKHBR-UHFFFAOYSA-N
MW608.41 g/mol
LogP6.11
Rot. Bonds13

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

5-[2-[4-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915050) has the molecular formula C27H25BrF3N3O5 and a molecular weight of 608.41 g/mol. Its IUPAC name is 5-[2-[4-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID164915050
Molecular FormulaC27H25BrF3N3O5
Molecular Weight608.41 g/mol
Exact Mass607.09
IUPAC Name5-[2-[4-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(OCCOCCCCNCc1cc(Br)cc(OC(F)(F)F)c1)c1ccncc12
InChIInChI=1S/C27H25BrF3N3O5/c28-19-11-17(12-20(14-19)39-27(29,30)31)15-32-6-1-2-8-37-9-10-38-25-22-5-7-33-16-23(22)21-4-3-18(26(35)36)13-24(21)34-25/h3-5,7,11-14,16,32H,1-2,6,8-10,15H2,(H,35,36)
InChIKeyXHRUYQISWOKHBR-UHFFFAOYSA-N
XLogP6.11
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.41
LogP ≤ 56.11
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-[2-[4-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915050) is 5-[2-[4-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-[2-[4-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-[2-[4-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(OCCOCCCCNCc1cc(Br)cc(OC(F)(F)F)c1)c1ccncc12.
What is the InChIKey of 5-[2-[4-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is XHRUYQISWOKHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrF3N3O5/c28-19-11-17(12-20(14-19)39-27(29,30)31)15-32-6-1-2-8-37-9-10-38-25-22-5-7-33-16-23(22)21-4-3-18(26(35)36)13-24(21)34-25/h3-5,7,11-14,16,32H,1-2,6,8-10,15H2,(H,35,36).
What are the key properties of 5-[2-[4-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-[2-[4-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 608.41 g/mol, XLogP of 6.11, 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-bromo-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).