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

C28H25F5N4O4 — CID 164915033

IUPAC5-[3-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(N1CC(OCCCCNCc3cc(F)c(OC(F)(F)F)c(F)c3)C1)c1ccncc12
InChIInChI=1S/C28H25F5N4O4/c29-22-9-16(10-23(30)25(22)41-28(31,32)33)12-34-6-1-2-8-40-18-14-37(15-18)26-20-5-7-35-13-21(20)19-4-3-17(27(38)39)11-24(19)36-26/h3-5,7,9-11,13,18,34H,1-2,6,8,12,14-15H2,(H,38,39)
InChIKeyKPKJNCKJNAZTGG-UHFFFAOYSA-N
MW576.52 g/mol
LogP5.43
Rot. Bonds11

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

5-[3-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915033) has the molecular formula C28H25F5N4O4 and a molecular weight of 576.52 g/mol. Its IUPAC name is 5-[3-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[3-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID164915033
Molecular FormulaC28H25F5N4O4
Molecular Weight576.52 g/mol
Exact Mass576.18
IUPAC Name5-[3-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(N1CC(OCCCCNCc3cc(F)c(OC(F)(F)F)c(F)c3)C1)c1ccncc12
InChIInChI=1S/C28H25F5N4O4/c29-22-9-16(10-23(30)25(22)41-28(31,32)33)12-34-6-1-2-8-40-18-14-37(15-18)26-20-5-7-35-13-21(20)19-4-3-17(27(38)39)11-24(19)36-26/h3-5,7,9-11,13,18,34H,1-2,6,8,12,14-15H2,(H,38,39)
InChIKeyKPKJNCKJNAZTGG-UHFFFAOYSA-N
XLogP5.43
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.52
LogP ≤ 55.43
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-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-[3-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915033) is 5-[3-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-[3-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-[3-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(N1CC(OCCCCNCc3cc(F)c(OC(F)(F)F)c(F)c3)C1)c1ccncc12.
What is the InChIKey of 5-[3-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is KPKJNCKJNAZTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F5N4O4/c29-22-9-16(10-23(30)25(22)41-28(31,32)33)12-34-6-1-2-8-40-18-14-37(15-18)26-20-5-7-35-13-21(20)19-4-3-17(27(38)39)11-24(19)36-26/h3-5,7,9-11,13,18,34H,1-2,6,8,12,14-15H2,(H,38,39).
What are the key properties of 5-[3-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-[3-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 576.52 g/mol, XLogP of 5.43, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).