2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid

C20H29FN4O3 — CID 135312418

IUPAC2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCC(F)(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C20H29FN4O3/c1-14(18(26)27)25-12-8-20(21,9-13-25)19(28)23-11-3-5-16-7-6-15-4-2-10-22-17(15)24-16/h6-7,14H,2-5,8-13H2,1H3,(H,22,24)(H,23,28)(H,26,27)
InChIKeyBYFRYGQSGXTPOV-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.77
Rot. Bonds7

About 2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid

2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid (PubChem CID 135312418) has the molecular formula C20H29FN4O3 and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid
PubChem CID135312418
Molecular FormulaC20H29FN4O3
Molecular Weight392.48 g/mol
Exact Mass392.22
IUPAC Name2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCC(F)(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C20H29FN4O3/c1-14(18(26)27)25-12-8-20(21,9-13-25)19(28)23-11-3-5-16-7-6-15-4-2-10-22-17(15)24-16/h6-7,14H,2-5,8-13H2,1H3,(H,22,24)(H,23,28)(H,26,27)
InChIKeyBYFRYGQSGXTPOV-UHFFFAOYSA-N
XLogP1.77
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.77
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 2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid (CID 135312418) is 2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid is CC(C(=O)O)N1CCC(F)(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1.
What is the InChIKey of 2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid?
The InChIKey is BYFRYGQSGXTPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O3/c1-14(18(26)27)25-12-8-20(21,9-13-25)19(28)23-11-3-5-16-7-6-15-4-2-10-22-17(15)24-16/h6-7,14H,2-5,8-13H2,1H3,(H,22,24)(H,23,28)(H,26,27).
What are the key properties of 2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid?
2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid has a molecular weight of 392.48 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 135312418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).