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

C29H28F3N5O4 — CID 164915054

IUPAC5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESN#CCc1cc(CNCCCCOCCOc2nc3cc(C(N)=O)ccc3c3cnccc23)cc(OC(F)(F)F)c1
InChIInChI=1S/C29H28F3N5O4/c30-29(31,32)41-22-14-19(5-7-33)13-20(15-22)17-35-8-1-2-10-39-11-12-40-28-24-6-9-36-18-25(24)23-4-3-21(27(34)38)16-26(23)37-28/h3-4,6,9,13-16,18,35H,1-2,5,8,10-12,17H2,(H2,34,38)
InChIKeyYIAAJLFYNDAYHN-UHFFFAOYSA-N
MW567.57 g/mol
LogP4.81
Rot. Bonds14

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

5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164915054) has the molecular formula C29H28F3N5O4 and a molecular weight of 567.57 g/mol. Its IUPAC name is 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID164915054
Molecular FormulaC29H28F3N5O4
Molecular Weight567.57 g/mol
Exact Mass567.21
IUPAC Name5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESN#CCc1cc(CNCCCCOCCOc2nc3cc(C(N)=O)ccc3c3cnccc23)cc(OC(F)(F)F)c1
InChIInChI=1S/C29H28F3N5O4/c30-29(31,32)41-22-14-19(5-7-33)13-20(15-22)17-35-8-1-2-10-39-11-12-40-28-24-6-9-36-18-25(24)23-4-3-21(27(34)38)16-26(23)37-28/h3-4,6,9,13-16,18,35H,1-2,5,8,10-12,17H2,(H2,34,38)
InChIKeyYIAAJLFYNDAYHN-UHFFFAOYSA-N
XLogP4.81
TPSA132.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.57
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164915054) is 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide is N#CCc1cc(CNCCCCOCCOc2nc3cc(C(N)=O)ccc3c3cnccc23)cc(OC(F)(F)F)c1.
What is the InChIKey of 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is YIAAJLFYNDAYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O4/c30-29(31,32)41-22-14-19(5-7-33)13-20(15-22)17-35-8-1-2-10-39-11-12-40-28-24-6-9-36-18-25(24)23-4-3-21(27(34)38)16-26(23)37-28/h3-4,6,9,13-16,18,35H,1-2,5,8,10-12,17H2,(H2,34,38).
What are the key properties of 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 567.57 g/mol, XLogP of 4.81, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164915054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).