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

C27H25F5N4O4 — CID 164915208

IUPAC5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(NCCOCCCCNCc1cc(F)c(OC(F)(F)F)c(F)c1)c1ccncc12
InChIInChI=1S/C27H25F5N4O4/c28-21-11-16(12-22(29)24(21)40-27(30,31)32)14-33-6-1-2-9-39-10-8-35-25-19-5-7-34-15-20(19)18-4-3-17(26(37)38)13-23(18)36-25/h3-5,7,11-13,15,33H,1-2,6,8-10,14H2,(H,35,36)(H,37,38)
InChIKeyYGVTUORKHNWPJC-UHFFFAOYSA-N
MW564.51 g/mol
LogP5.66
Rot. Bonds13

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

5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915208) has the molecular formula C27H25F5N4O4 and a molecular weight of 564.51 g/mol. Its IUPAC name is 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID164915208
Molecular FormulaC27H25F5N4O4
Molecular Weight564.51 g/mol
Exact Mass564.18
IUPAC Name5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(NCCOCCCCNCc1cc(F)c(OC(F)(F)F)c(F)c1)c1ccncc12
InChIInChI=1S/C27H25F5N4O4/c28-21-11-16(12-22(29)24(21)40-27(30,31)32)14-33-6-1-2-9-39-10-8-35-25-19-5-7-34-15-20(19)18-4-3-17(26(37)38)13-23(18)36-25/h3-5,7,11-13,15,33H,1-2,6,8-10,14H2,(H,35,36)(H,37,38)
InChIKeyYGVTUORKHNWPJC-UHFFFAOYSA-N
XLogP5.66
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.51
LogP ≤ 55.66
H-Bond Donors ≤ 53
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]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915208) is 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]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]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(NCCOCCCCNCc1cc(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]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is YGVTUORKHNWPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5N4O4/c28-21-11-16(12-22(29)24(21)40-27(30,31)32)14-33-6-1-2-9-39-10-8-35-25-19-5-7-34-15-20(19)18-4-3-17(26(37)38)13-23(18)36-25/h3-5,7,11-13,15,33H,1-2,6,8-10,14H2,(H,35,36)(H,37,38).
What are the key properties of 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 564.51 g/mol, XLogP of 5.66, 13 rotatable bonds, 3 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]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).