2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]butanoic acid

C21H22F2N2O3 — CID 88593957

IUPAC2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]butanoic acid
SMILESCCC(C(=O)O)C1CCN(c2ncc(-c3ccc(C=O)c(F)c3)cc2F)CC1
InChIInChI=1S/C21H22F2N2O3/c1-2-17(21(27)28)13-5-7-25(8-6-13)20-19(23)10-16(11-24-20)14-3-4-15(12-26)18(22)9-14/h3-4,9-13,17H,2,5-8H2,1H3,(H,27,28)
InChIKeyMWSLXUAKXCDAOZ-UHFFFAOYSA-N
MW388.41 g/mol
LogP4.17
Rot. Bonds6

About 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]butanoic acid

2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]butanoic acid (PubChem CID 88593957) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]butanoic acid.

Molecular Properties

Compound Name2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]butanoic acid
PubChem CID88593957
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]butanoic acid
SMILESCCC(C(=O)O)C1CCN(c2ncc(-c3ccc(C=O)c(F)c3)cc2F)CC1
InChIInChI=1S/C21H22F2N2O3/c1-2-17(21(27)28)13-5-7-25(8-6-13)20-19(23)10-16(11-24-20)14-3-4-15(12-26)18(22)9-14/h3-4,9-13,17H,2,5-8H2,1H3,(H,27,28)
InChIKeyMWSLXUAKXCDAOZ-UHFFFAOYSA-N
XLogP4.17
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]butanoic acid?
The IUPAC name of 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]butanoic acid (CID 88593957) is 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]butanoic acid.
What is the SMILES notation for 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]butanoic acid?
The canonical SMILES for 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]butanoic acid is CCC(C(=O)O)C1CCN(c2ncc(-c3ccc(C=O)c(F)c3)cc2F)CC1.
What is the InChIKey of 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]butanoic acid?
The InChIKey is MWSLXUAKXCDAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-2-17(21(27)28)13-5-7-25(8-6-13)20-19(23)10-16(11-24-20)14-3-4-15(12-26)18(22)9-14/h3-4,9-13,17H,2,5-8H2,1H3,(H,27,28).
What are the key properties of 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]butanoic acid?
2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]butanoic acid has a molecular weight of 388.41 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]butanoic acid is sourced from PubChem (CID 88593957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).