4-[3-(2-bromo-4-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-1-carboxylic acid

C21H20BrFN2O4 — CID 155235337

IUPAC4-[3-(2-bromo-4-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-1-carboxylic acid
SMILESO=C(CC(C(=O)c1ccc(F)cc1)c1ccnc(Br)c1)C1CCN(C(=O)O)CC1
InChIInChI=1S/C21H20BrFN2O4/c22-19-11-15(5-8-24-19)17(20(27)14-1-3-16(23)4-2-14)12-18(26)13-6-9-25(10-7-13)21(28)29/h1-5,8,11,13,17H,6-7,9-10,12H2,(H,28,29)
InChIKeyUTYMQIIMKCNBHW-UHFFFAOYSA-N
MW463.30 g/mol
LogP4.30
Rot. Bonds6

About 4-[3-(2-bromo-4-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-1-carboxylic acid

4-[3-(2-bromo-4-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-1-carboxylic acid (PubChem CID 155235337) has the molecular formula C21H20BrFN2O4 and a molecular weight of 463.30 g/mol. Its IUPAC name is 4-[3-(2-bromo-4-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2-bromo-4-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-1-carboxylic acid
PubChem CID155235337
Molecular FormulaC21H20BrFN2O4
Molecular Weight463.30 g/mol
Exact Mass462.06
IUPAC Name4-[3-(2-bromo-4-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-1-carboxylic acid
SMILESO=C(CC(C(=O)c1ccc(F)cc1)c1ccnc(Br)c1)C1CCN(C(=O)O)CC1
InChIInChI=1S/C21H20BrFN2O4/c22-19-11-15(5-8-24-19)17(20(27)14-1-3-16(23)4-2-14)12-18(26)13-6-9-25(10-7-13)21(28)29/h1-5,8,11,13,17H,6-7,9-10,12H2,(H,28,29)
InChIKeyUTYMQIIMKCNBHW-UHFFFAOYSA-N
XLogP4.30
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.30
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[1-(2-bromo-4-pyridinyl)-2-(4-fluorophenyl)-2-oxoethyl]azanium chloride
CID 11131760
(3R,4R)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylic acid
CID 155235163
1-(4-fluorophenyl)-2-pyridin-4-ylpentane-1,4-dione
CID 59932568
(2-bromo-4-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 103752322
3-(4-fluorophenyl)-1-(1-methylpiperidin-4-yl)butan-1-one
CID 146388976
4-[[6-(4-carbamoyl-2-pyridinyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylic acid
CID 137352642
4-[[2-amino-2-(4-fluorophenyl)ethoxy]methyl]piperidine-1-carboxylic acid
CID 142920577
4-(4-fluorophenyl)sulfanylpiperidine-1-carboxylic acid
CID 10637346
2-bromo-N-(4-fluorophenyl)-N-methylpyridine-4-carboxamide
CID 103752537
4-[(4-fluorophenyl)-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxylic acid
CID 150072368
(2-chloro-4-pyridinyl)-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 56803648
1-[1-(2-bromopyridine-4-carbonyl)piperidin-4-yl]imidazolidin-2-one
CID 103754729

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromo-4-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-(2-bromo-4-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-1-carboxylic acid (CID 155235337) is 4-[3-(2-bromo-4-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(2-bromo-4-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-(2-bromo-4-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-1-carboxylic acid is O=C(CC(C(=O)c1ccc(F)cc1)c1ccnc(Br)c1)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[3-(2-bromo-4-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-1-carboxylic acid?
The InChIKey is UTYMQIIMKCNBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN2O4/c22-19-11-15(5-8-24-19)17(20(27)14-1-3-16(23)4-2-14)12-18(26)13-6-9-25(10-7-13)21(28)29/h1-5,8,11,13,17H,6-7,9-10,12H2,(H,28,29).
What are the key properties of 4-[3-(2-bromo-4-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-1-carboxylic acid?
4-[3-(2-bromo-4-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-1-carboxylic acid has a molecular weight of 463.30 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bromo-4-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 155235337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).