2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoic acid

C27H33FN2O6 — CID 21300902

IUPAC2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoic acid
SMILESCCCCOc1ccc(N(C)C(=O)CC2(O)CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C(=O)O
InChIInChI=1S/C27H33FN2O6/c1-3-4-15-36-23-10-9-21(17-22(23)26(33)34)29(2)25(32)18-27(35)11-13-30(14-12-27)24(31)16-19-5-7-20(28)8-6-19/h5-10,17,35H,3-4,11-16,18H2,1-2H3,(H,33,34)
InChIKeyMVWCRTLBILDQSN-UHFFFAOYSA-N
MW500.57 g/mol
LogP3.65
Rot. Bonds10

About 2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoic acid

2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoic acid (PubChem CID 21300902) has the molecular formula C27H33FN2O6 and a molecular weight of 500.57 g/mol. Its IUPAC name is 2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoic acid.

Molecular Properties

Compound Name2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoic acid
PubChem CID21300902
Molecular FormulaC27H33FN2O6
Molecular Weight500.57 g/mol
Exact Mass500.23
IUPAC Name2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoic acid
SMILESCCCCOc1ccc(N(C)C(=O)CC2(O)CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C(=O)O
InChIInChI=1S/C27H33FN2O6/c1-3-4-15-36-23-10-9-21(17-22(23)26(33)34)29(2)25(32)18-27(35)11-13-30(14-12-27)24(31)16-19-5-7-20(28)8-6-19/h5-10,17,35H,3-4,11-16,18H2,1-2H3,(H,33,34)
InChIKeyMVWCRTLBILDQSN-UHFFFAOYSA-N
XLogP3.65
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 53.65
H-Bond Donors ≤ 52
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-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoic acid?
The IUPAC name of 2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoic acid (CID 21300902) is 2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoic acid.
What is the SMILES notation for 2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoic acid?
The canonical SMILES for 2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoic acid is CCCCOc1ccc(N(C)C(=O)CC2(O)CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C(=O)O.
What is the InChIKey of 2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoic acid?
The InChIKey is MVWCRTLBILDQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O6/c1-3-4-15-36-23-10-9-21(17-22(23)26(33)34)29(2)25(32)18-27(35)11-13-30(14-12-27)24(31)16-19-5-7-20(28)8-6-19/h5-10,17,35H,3-4,11-16,18H2,1-2H3,(H,33,34).
What are the key properties of 2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoic acid?
2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoic acid has a molecular weight of 500.57 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoic acid is sourced from PubChem (CID 21300902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).