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

C27H24F5N3O5 — CID 164915063

IUPAC5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(OCCOCCCCNCc1cc(F)c(OC(F)(F)F)c(F)c1)c1ccncc12
InChIInChI=1S/C27H24F5N3O5/c28-21-11-16(12-22(29)24(21)40-27(30,31)32)14-33-6-1-2-8-38-9-10-39-25-19-5-7-34-15-20(19)18-4-3-17(26(36)37)13-23(18)35-25/h3-5,7,11-13,15,33H,1-2,6,8-10,14H2,(H,36,37)
InChIKeyVQXFVWAFGKCRFO-UHFFFAOYSA-N
MW565.50 g/mol
LogP5.62
Rot. Bonds13

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

5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915063) has the molecular formula C27H24F5N3O5 and a molecular weight of 565.50 g/mol. Its IUPAC name is 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID164915063
Molecular FormulaC27H24F5N3O5
Molecular Weight565.50 g/mol
Exact Mass565.16
IUPAC Name5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(OCCOCCCCNCc1cc(F)c(OC(F)(F)F)c(F)c1)c1ccncc12
InChIInChI=1S/C27H24F5N3O5/c28-21-11-16(12-22(29)24(21)40-27(30,31)32)14-33-6-1-2-8-38-9-10-39-25-19-5-7-34-15-20(19)18-4-3-17(26(36)37)13-23(18)35-25/h3-5,7,11-13,15,33H,1-2,6,8-10,14H2,(H,36,37)
InChIKeyVQXFVWAFGKCRFO-UHFFFAOYSA-N
XLogP5.62
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.50
LogP ≤ 55.62
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-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915063) is 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(OCCOCCCCNCc1cc(F)c(OC(F)(F)F)c(F)c1)c1ccncc12.
What is the InChIKey of 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is VQXFVWAFGKCRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F5N3O5/c28-21-11-16(12-22(29)24(21)40-27(30,31)32)14-33-6-1-2-8-38-9-10-39-25-19-5-7-34-15-20(19)18-4-3-17(26(36)37)13-23(18)35-25/h3-5,7,11-13,15,33H,1-2,6,8-10,14H2,(H,36,37).
What are the key properties of 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 565.50 g/mol, XLogP of 5.62, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).