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

C32H36FN3O3 — CID 10482099

IUPAC3-(3-fluoro-4-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
SMILESO=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C32H36FN3O3/c33-29-20-25(9-12-28(29)23-5-2-1-3-6-23)26(21-31(38)39)19-22-14-17-36(18-15-22)30(37)13-11-27-10-8-24-7-4-16-34-32(24)35-27/h1-3,5-6,8-10,12,20,22,26H,4,7,11,13-19,21H2,(H,34,35)(H,38,39)
InChIKeyLSQBQTPHJVYYAE-UHFFFAOYSA-N
MW529.66 g/mol
LogP6.07
Rot. Bonds9

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

3-(3-fluoro-4-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid (PubChem CID 10482099) has the molecular formula C32H36FN3O3 and a molecular weight of 529.66 g/mol. Its IUPAC name is 3-(3-fluoro-4-phenylphenyl)-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-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
PubChem CID10482099
Molecular FormulaC32H36FN3O3
Molecular Weight529.66 g/mol
Exact Mass529.27
IUPAC Name3-(3-fluoro-4-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
SMILESO=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C32H36FN3O3/c33-29-20-25(9-12-28(29)23-5-2-1-3-6-23)26(21-31(38)39)19-22-14-17-36(18-15-22)30(37)13-11-27-10-8-24-7-4-16-34-32(24)35-27/h1-3,5-6,8-10,12,20,22,26H,4,7,11,13-19,21H2,(H,34,35)(H,38,39)
InChIKeyLSQBQTPHJVYYAE-UHFFFAOYSA-N
XLogP6.07
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-phenylphenyl)-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-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid (CID 10482099) is 3-(3-fluoro-4-phenylphenyl)-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-phenylphenyl)-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-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid is O=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 3-(3-fluoro-4-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid?
The InChIKey is LSQBQTPHJVYYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O3/c33-29-20-25(9-12-28(29)23-5-2-1-3-6-23)26(21-31(38)39)19-22-14-17-36(18-15-22)30(37)13-11-27-10-8-24-7-4-16-34-32(24)35-27/h1-3,5-6,8-10,12,20,22,26H,4,7,11,13-19,21H2,(H,34,35)(H,38,39).
What are the key properties of 3-(3-fluoro-4-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid?
3-(3-fluoro-4-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid has a molecular weight of 529.66 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid is sourced from PubChem (CID 10482099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).