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

C32H31F3N4O5 — CID 164915160

IUPAC5-[2-[4-[[3-(furan-3-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(OCCOCCCCNCc1cc(Cc3ccoc3)cc(OC(F)(F)F)c1)c1ccncc12
InChIInChI=1S/C32H31F3N4O5/c33-32(34,35)44-25-15-22(13-21-6-10-42-20-21)14-23(16-25)18-37-7-1-2-9-41-11-12-43-31-27-5-8-38-19-28(27)26-4-3-24(30(36)40)17-29(26)39-31/h3-6,8,10,14-17,19-20,37H,1-2,7,9,11-13,18H2,(H2,36,40)
InChIKeyPFQVXAZAEYOJAK-UHFFFAOYSA-N
MW608.62 g/mol
LogP5.93
Rot. Bonds15

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

5-[2-[4-[[3-(furan-3-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164915160) has the molecular formula C32H31F3N4O5 and a molecular weight of 608.62 g/mol. Its IUPAC name is 5-[2-[4-[[3-(furan-3-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[[3-(furan-3-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID164915160
Molecular FormulaC32H31F3N4O5
Molecular Weight608.62 g/mol
Exact Mass608.22
IUPAC Name5-[2-[4-[[3-(furan-3-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(OCCOCCCCNCc1cc(Cc3ccoc3)cc(OC(F)(F)F)c1)c1ccncc12
InChIInChI=1S/C32H31F3N4O5/c33-32(34,35)44-25-15-22(13-21-6-10-42-20-21)14-23(16-25)18-37-7-1-2-9-41-11-12-43-31-27-5-8-38-19-28(27)26-4-3-24(30(36)40)17-29(26)39-31/h3-6,8,10,14-17,19-20,37H,1-2,7,9,11-13,18H2,(H2,36,40)
InChIKeyPFQVXAZAEYOJAK-UHFFFAOYSA-N
XLogP5.93
TPSA121.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.62
LogP ≤ 55.93
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-(furan-3-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[2-[4-[[3-(furan-3-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164915160) is 5-[2-[4-[[3-(furan-3-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[2-[4-[[3-(furan-3-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[2-[4-[[3-(furan-3-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(OCCOCCCCNCc1cc(Cc3ccoc3)cc(OC(F)(F)F)c1)c1ccncc12.
What is the InChIKey of 5-[2-[4-[[3-(furan-3-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is PFQVXAZAEYOJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O5/c33-32(34,35)44-25-15-22(13-21-6-10-42-20-21)14-23(16-25)18-37-7-1-2-9-41-11-12-43-31-27-5-8-38-19-28(27)26-4-3-24(30(36)40)17-29(26)39-31/h3-6,8,10,14-17,19-20,37H,1-2,7,9,11-13,18H2,(H2,36,40).
What are the key properties of 5-[2-[4-[[3-(furan-3-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[2-[4-[[3-(furan-3-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 608.62 g/mol, XLogP of 5.93, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-(furan-3-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164915160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).