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

C27H25ClF3N3O5 — CID 164915212

IUPAC5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(OCCOCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccncc12
InChIInChI=1S/C27H25ClF3N3O5/c28-22-13-17(3-6-24(22)39-27(29,30)31)15-32-8-1-2-10-37-11-12-38-25-20-7-9-33-16-21(20)19-5-4-18(26(35)36)14-23(19)34-25/h3-7,9,13-14,16,32H,1-2,8,10-12,15H2,(H,35,36)
InChIKeyZXBOCEMSOANKPH-UHFFFAOYSA-N
MW563.96 g/mol
LogP6.00
Rot. Bonds13

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

5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915212) has the molecular formula C27H25ClF3N3O5 and a molecular weight of 563.96 g/mol. Its IUPAC name is 5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID164915212
Molecular FormulaC27H25ClF3N3O5
Molecular Weight563.96 g/mol
Exact Mass563.14
IUPAC Name5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(OCCOCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccncc12
InChIInChI=1S/C27H25ClF3N3O5/c28-22-13-17(3-6-24(22)39-27(29,30)31)15-32-8-1-2-10-37-11-12-38-25-20-7-9-33-16-21(20)19-5-4-18(26(35)36)14-23(19)34-25/h3-7,9,13-14,16,32H,1-2,8,10-12,15H2,(H,35,36)
InChIKeyZXBOCEMSOANKPH-UHFFFAOYSA-N
XLogP6.00
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.96
LogP ≤ 56.00
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-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915212) is 5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(OCCOCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccncc12.
What is the InChIKey of 5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is ZXBOCEMSOANKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N3O5/c28-22-13-17(3-6-24(22)39-27(29,30)31)15-32-8-1-2-10-37-11-12-38-25-20-7-9-33-16-21(20)19-5-4-18(26(35)36)14-23(19)34-25/h3-7,9,13-14,16,32H,1-2,8,10-12,15H2,(H,35,36).
What are the key properties of 5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 563.96 g/mol, XLogP of 6.00, 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-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).