5-[3-[4-[[3-chloro-5-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid

C28H26ClF3N4O4 — CID 164915156

IUPAC5-[3-[4-[[3-chloro-5-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(N1CC(OCCCCNCc3cc(Cl)cc(OC(F)(F)F)c3)C1)c1ccncc12
InChIInChI=1S/C28H26ClF3N4O4/c29-19-9-17(10-20(12-19)40-28(30,31)32)13-33-6-1-2-8-39-21-15-36(16-21)26-23-5-7-34-14-24(23)22-4-3-18(27(37)38)11-25(22)35-26/h3-5,7,9-12,14,21,33H,1-2,6,8,13,15-16H2,(H,37,38)
InChIKeyXLHTXXNIKXXVAS-UHFFFAOYSA-N
MW574.99 g/mol
LogP5.81
Rot. Bonds11

About 5-[3-[4-[[3-chloro-5-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid

5-[3-[4-[[3-chloro-5-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915156) has the molecular formula C28H26ClF3N4O4 and a molecular weight of 574.99 g/mol. Its IUPAC name is 5-[3-[4-[[3-chloro-5-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[3-[4-[[3-chloro-5-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID164915156
Molecular FormulaC28H26ClF3N4O4
Molecular Weight574.99 g/mol
Exact Mass574.16
IUPAC Name5-[3-[4-[[3-chloro-5-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(N1CC(OCCCCNCc3cc(Cl)cc(OC(F)(F)F)c3)C1)c1ccncc12
InChIInChI=1S/C28H26ClF3N4O4/c29-19-9-17(10-20(12-19)40-28(30,31)32)13-33-6-1-2-8-39-21-15-36(16-21)26-23-5-7-34-14-24(23)22-4-3-18(27(37)38)11-25(22)35-26/h3-5,7,9-12,14,21,33H,1-2,6,8,13,15-16H2,(H,37,38)
InChIKeyXLHTXXNIKXXVAS-UHFFFAOYSA-N
XLogP5.81
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.99
LogP ≤ 55.81
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-[3-[4-[[3-chloro-5-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-[3-[4-[[3-chloro-5-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915156) is 5-[3-[4-[[3-chloro-5-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-[3-[4-[[3-chloro-5-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-[3-[4-[[3-chloro-5-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(N1CC(OCCCCNCc3cc(Cl)cc(OC(F)(F)F)c3)C1)c1ccncc12.
What is the InChIKey of 5-[3-[4-[[3-chloro-5-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is XLHTXXNIKXXVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N4O4/c29-19-9-17(10-20(12-19)40-28(30,31)32)13-33-6-1-2-8-39-21-15-36(16-21)26-23-5-7-34-14-24(23)22-4-3-18(27(37)38)11-25(22)35-26/h3-5,7,9-12,14,21,33H,1-2,6,8,13,15-16H2,(H,37,38).
What are the key properties of 5-[3-[4-[[3-chloro-5-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-[3-[4-[[3-chloro-5-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 574.99 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[[3-chloro-5-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).