3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid

C23H26F3N3O4 — CID 118721328

IUPAC3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H26F3N3O4/c24-23(25,26)33-18-11-8-15(9-12-18)19(14-21(31)32)29-20(30)6-2-1-5-17-10-7-16-4-3-13-27-22(16)28-17/h7-12,19H,1-6,13-14H2,(H,27,28)(H,29,30)(H,31,32)
InChIKeyADHOGOCWYMYMBV-UHFFFAOYSA-N
MW465.47 g/mol
LogP4.38
Rot. Bonds10

About 3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid

3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 118721328) has the molecular formula C23H26F3N3O4 and a molecular weight of 465.47 g/mol. Its IUPAC name is 3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID118721328
Molecular FormulaC23H26F3N3O4
Molecular Weight465.47 g/mol
Exact Mass465.19
IUPAC Name3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H26F3N3O4/c24-23(25,26)33-18-11-8-15(9-12-18)19(14-21(31)32)29-20(30)6-2-1-5-17-10-7-16-4-3-13-27-22(16)28-17/h7-12,19H,1-6,13-14H2,(H,27,28)(H,29,30)(H,31,32)
InChIKeyADHOGOCWYMYMBV-UHFFFAOYSA-N
XLogP4.38
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid (CID 118721328) is 3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid is O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is ADHOGOCWYMYMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O4/c24-23(25,26)33-18-11-8-15(9-12-18)19(14-21(31)32)29-20(30)6-2-1-5-17-10-7-16-4-3-13-27-22(16)28-17/h7-12,19H,1-6,13-14H2,(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 465.47 g/mol, XLogP of 4.38, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 118721328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).