3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide

C23H32FN3O6 — CID 130434029

IUPAC3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide
SMILESCC(NC(=O)C(O)Cc1ccc(O)c(O)c1)C(=O)N1CCCCC1C(=O)N1CCCC(F)C1
InChIInChI=1S/C23H32FN3O6/c1-14(25-21(31)20(30)12-15-7-8-18(28)19(29)11-15)22(32)27-10-3-2-6-17(27)23(33)26-9-4-5-16(24)13-26/h7-8,11,14,16-17,20,28-30H,2-6,9-10,12-13H2,1H3,(H,25,31)
InChIKeyXUJKFQYPOCWBSO-UHFFFAOYSA-N
MW465.52 g/mol
LogP0.85
Rot. Bonds6

About 3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide

3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide (PubChem CID 130434029) has the molecular formula C23H32FN3O6 and a molecular weight of 465.52 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide
PubChem CID130434029
Molecular FormulaC23H32FN3O6
Molecular Weight465.52 g/mol
Exact Mass465.23
IUPAC Name3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide
SMILESCC(NC(=O)C(O)Cc1ccc(O)c(O)c1)C(=O)N1CCCCC1C(=O)N1CCCC(F)C1
InChIInChI=1S/C23H32FN3O6/c1-14(25-21(31)20(30)12-15-7-8-18(28)19(29)11-15)22(32)27-10-3-2-6-17(27)23(33)26-9-4-5-16(24)13-26/h7-8,11,14,16-17,20,28-30H,2-6,9-10,12-13H2,1H3,(H,25,31)
InChIKeyXUJKFQYPOCWBSO-UHFFFAOYSA-N
XLogP0.85
TPSA130.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide
CID 130434036
S-cyclohexyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbothioate
CID 130441049
(3-ethyl-1,2,2-trimethylcyclopentyl) (2S)-1-[(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 131968727
S-cyclohexyl 3-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]-1,3-thiazolidine-4-carbothioate
CID 130440925
[(3R)-3-ethyl-1,2,2-trimethylcyclopentyl] 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 130441192
N-(2-cyanoethyl)-1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]-N-methylpiperidine-2-carboxamide
CID 145087595
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate
CID 130434069
(2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate
CID 131968637
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(2S)-2-[[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate
CID 130440506
1-[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18491848
1-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 19950133
2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 19950303

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide (CID 130434029) is 3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide is CC(NC(=O)C(O)Cc1ccc(O)c(O)c1)C(=O)N1CCCCC1C(=O)N1CCCC(F)C1.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide?
The InChIKey is XUJKFQYPOCWBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O6/c1-14(25-21(31)20(30)12-15-7-8-18(28)19(29)11-15)22(32)27-10-3-2-6-17(27)23(33)26-9-4-5-16(24)13-26/h7-8,11,14,16-17,20,28-30H,2-6,9-10,12-13H2,1H3,(H,25,31).
What are the key properties of 3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide?
3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide has a molecular weight of 465.52 g/mol, XLogP of 0.85, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide is sourced from PubChem (CID 130434029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).