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

C23H25ClF3N3O3 — CID 118721343

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
SMILESO=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H25ClF3N3O3/c24-18-10-8-15(12-17(18)23(25,26)27)19(13-21(32)33)30-20(31)6-2-1-5-16-9-7-14-4-3-11-28-22(14)29-16/h7-10,12,19H,1-6,11,13H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyWKUJBINSWXARAG-UHFFFAOYSA-N
MW483.92 g/mol
LogP5.16
Rot. Bonds9

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

3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (PubChem CID 118721343) has the molecular formula C23H25ClF3N3O3 and a molecular weight of 483.92 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
PubChem CID118721343
Molecular FormulaC23H25ClF3N3O3
Molecular Weight483.92 g/mol
Exact Mass483.15
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
SMILESO=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H25ClF3N3O3/c24-18-10-8-15(12-17(18)23(25,26)27)19(13-21(32)33)30-20(31)6-2-1-5-16-9-7-14-4-3-11-28-22(14)29-16/h7-10,12,19H,1-6,11,13H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyWKUJBINSWXARAG-UHFFFAOYSA-N
XLogP5.16
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.92
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (CID 118721343) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The InChIKey is WKUJBINSWXARAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N3O3/c24-18-10-8-15(12-17(18)23(25,26)27)19(13-21(32)33)30-20(31)6-2-1-5-16-9-7-14-4-3-11-28-22(14)29-16/h7-10,12,19H,1-6,11,13H2,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid has a molecular weight of 483.92 g/mol, XLogP of 5.16, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is sourced from PubChem (CID 118721343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).