5-[2-[4-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide

C31H30F3N5O5 — CID 169018118

IUPAC5-[2-[4-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(OCCOCCCCNCc1cc(Cc3cnco3)cc(OC(F)(F)F)c1)c1ccncc12
InChIInChI=1S/C31H30F3N5O5/c32-31(33,34)44-23-12-20(13-24-17-38-19-43-24)11-21(14-23)16-36-6-1-2-8-41-9-10-42-30-26-5-7-37-18-27(26)25-4-3-22(29(35)40)15-28(25)39-30/h3-5,7,11-12,14-15,17-19,36H,1-2,6,8-10,13,16H2,(H2,35,40)
InChIKeyAGRIQCAANNNWID-UHFFFAOYSA-N
MW609.61 g/mol
LogP5.32
Rot. Bonds15

About 5-[2-[4-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide

5-[2-[4-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 169018118) has the molecular formula C31H30F3N5O5 and a molecular weight of 609.61 g/mol. Its IUPAC name is 5-[2-[4-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID169018118
Molecular FormulaC31H30F3N5O5
Molecular Weight609.61 g/mol
Exact Mass609.22
IUPAC Name5-[2-[4-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(OCCOCCCCNCc1cc(Cc3cnco3)cc(OC(F)(F)F)c1)c1ccncc12
InChIInChI=1S/C31H30F3N5O5/c32-31(33,34)44-23-12-20(13-24-17-38-19-43-24)11-21(14-23)16-36-6-1-2-8-41-9-10-42-30-26-5-7-37-18-27(26)25-4-3-22(29(35)40)15-28(25)39-30/h3-5,7,11-12,14-15,17-19,36H,1-2,6,8-10,13,16H2,(H2,35,40)
InChIKeyAGRIQCAANNNWID-UHFFFAOYSA-N
XLogP5.32
TPSA134.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.61
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[2-[4-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide (CID 169018118) is 5-[2-[4-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[2-[4-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[2-[4-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(OCCOCCCCNCc1cc(Cc3cnco3)cc(OC(F)(F)F)c1)c1ccncc12.
What is the InChIKey of 5-[2-[4-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is AGRIQCAANNNWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O5/c32-31(33,34)44-23-12-20(13-24-17-38-19-43-24)11-21(14-23)16-36-6-1-2-8-41-9-10-42-30-26-5-7-37-18-27(26)25-4-3-22(29(35)40)15-28(25)39-30/h3-5,7,11-12,14-15,17-19,36H,1-2,6,8-10,13,16H2,(H2,35,40).
What are the key properties of 5-[2-[4-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[2-[4-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 609.61 g/mol, XLogP of 5.32, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 169018118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).