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

C27H34FN3O4 — CID 10254716

IUPAC3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
SMILESCOc1ccc(C(CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)cc1F
InChIInChI=1S/C27H34FN3O4/c1-35-24-8-5-20(16-23(24)28)21(17-26(33)34)15-18-10-13-31(14-11-18)25(32)9-7-22-6-4-19-3-2-12-29-27(19)30-22/h4-6,8,16,18,21H,2-3,7,9-15,17H2,1H3,(H,29,30)(H,33,34)
InChIKeySBTPFFSPPUEQHD-UHFFFAOYSA-N
MW483.58 g/mol
LogP4.41
Rot. Bonds9

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

3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid (PubChem CID 10254716) has the molecular formula C27H34FN3O4 and a molecular weight of 483.58 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
PubChem CID10254716
Molecular FormulaC27H34FN3O4
Molecular Weight483.58 g/mol
Exact Mass483.25
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
SMILESCOc1ccc(C(CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)cc1F
InChIInChI=1S/C27H34FN3O4/c1-35-24-8-5-20(16-23(24)28)21(17-26(33)34)15-18-10-13-31(14-11-18)25(32)9-7-22-6-4-19-3-2-12-29-27(19)30-22/h4-6,8,16,18,21H,2-3,7,9-15,17H2,1H3,(H,29,30)(H,33,34)
InChIKeySBTPFFSPPUEQHD-UHFFFAOYSA-N
XLogP4.41
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid (CID 10254716) is 3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid is COc1ccc(C(CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid?
The InChIKey is SBTPFFSPPUEQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O4/c1-35-24-8-5-20(16-23(24)28)21(17-26(33)34)15-18-10-13-31(14-11-18)25(32)9-7-22-6-4-19-3-2-12-29-27(19)30-22/h4-6,8,16,18,21H,2-3,7,9-15,17H2,1H3,(H,29,30)(H,33,34).
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid?
3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid has a molecular weight of 483.58 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid is sourced from PubChem (CID 10254716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).