4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid

C19H22F3N3O6S — CID 90898289

IUPAC4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CS(=O)(=O)N2CC=C(c3c(F)cc(F)cc3F)CC2)(C(=O)NO)CC1
InChIInChI=1S/C19H22F3N3O6S/c20-13-9-14(21)16(15(22)10-13)12-1-5-25(6-2-12)32(30,31)11-19(17(26)23-29)3-7-24(8-4-19)18(27)28/h1,9-10,29H,2-8,11H2,(H,23,26)(H,27,28)
InChIKeyQSXQCYVSJAWPAG-UHFFFAOYSA-N
MW477.46 g/mol
LogP1.79
Rot. Bonds5

About 4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid

4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid (PubChem CID 90898289) has the molecular formula C19H22F3N3O6S and a molecular weight of 477.46 g/mol. Its IUPAC name is 4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid
PubChem CID90898289
Molecular FormulaC19H22F3N3O6S
Molecular Weight477.46 g/mol
Exact Mass477.12
IUPAC Name4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CS(=O)(=O)N2CC=C(c3c(F)cc(F)cc3F)CC2)(C(=O)NO)CC1
InChIInChI=1S/C19H22F3N3O6S/c20-13-9-14(21)16(15(22)10-13)12-1-5-25(6-2-12)32(30,31)11-19(17(26)23-29)3-7-24(8-4-19)18(27)28/h1,9-10,29H,2-8,11H2,(H,23,26)(H,27,28)
InChIKeyQSXQCYVSJAWPAG-UHFFFAOYSA-N
XLogP1.79
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid (CID 90898289) is 4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(CS(=O)(=O)N2CC=C(c3c(F)cc(F)cc3F)CC2)(C(=O)NO)CC1.
What is the InChIKey of 4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid?
The InChIKey is QSXQCYVSJAWPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O6S/c20-13-9-14(21)16(15(22)10-13)12-1-5-25(6-2-12)32(30,31)11-19(17(26)23-29)3-7-24(8-4-19)18(27)28/h1,9-10,29H,2-8,11H2,(H,23,26)(H,27,28).
What are the key properties of 4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid?
4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid has a molecular weight of 477.46 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90898289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).