[(3S)-oxolan-3-yl] 4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylate

C23H28F3N3O7S — CID 11706614

IUPAC[(3S)-oxolan-3-yl] 4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylate
SMILESO=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CC=C(c3c(F)cc(F)cc3F)CC2)(C(=O)NO)CC1
InChIInChI=1S/C23H28F3N3O7S/c24-16-11-18(25)20(19(26)12-16)15-1-6-29(7-2-15)37(33,34)14-23(21(30)27-32)4-8-28(9-5-23)22(31)36-17-3-10-35-13-17/h1,11-12,17,32H,2-10,13-14H2,(H,27,30)/t17-/m0/s1
InChIKeyMUGWTKOSSVTCGI-KRWDZBQOSA-N
MW547.55 g/mol
LogP2.04
Rot. Bonds6

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

[(3S)-oxolan-3-yl] 4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylate (PubChem CID 11706614) has the molecular formula C23H28F3N3O7S and a molecular weight of 547.55 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] 4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] 4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylate
PubChem CID11706614
Molecular FormulaC23H28F3N3O7S
Molecular Weight547.55 g/mol
Exact Mass547.16
IUPAC Name[(3S)-oxolan-3-yl] 4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylate
SMILESO=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CC=C(c3c(F)cc(F)cc3F)CC2)(C(=O)NO)CC1
InChIInChI=1S/C23H28F3N3O7S/c24-16-11-18(25)20(19(26)12-16)15-1-6-29(7-2-15)37(33,34)14-23(21(30)27-32)4-8-28(9-5-23)22(31)36-17-3-10-35-13-17/h1,11-12,17,32H,2-10,13-14H2,(H,27,30)/t17-/m0/s1
InChIKeyMUGWTKOSSVTCGI-KRWDZBQOSA-N
XLogP2.04
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.55
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [(3S)-oxolan-3-yl] 4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylate?
The IUPAC name of [(3S)-oxolan-3-yl] 4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylate (CID 11706614) is [(3S)-oxolan-3-yl] 4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for [(3S)-oxolan-3-yl] 4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylate?
The canonical SMILES for [(3S)-oxolan-3-yl] 4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylate is O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CC=C(c3c(F)cc(F)cc3F)CC2)(C(=O)NO)CC1.
What is the InChIKey of [(3S)-oxolan-3-yl] 4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylate?
The InChIKey is MUGWTKOSSVTCGI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28F3N3O7S/c24-16-11-18(25)20(19(26)12-16)15-1-6-29(7-2-15)37(33,34)14-23(21(30)27-32)4-8-28(9-5-23)22(31)36-17-3-10-35-13-17/h1,11-12,17,32H,2-10,13-14H2,(H,27,30)/t17-/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] 4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylate?
[(3S)-oxolan-3-yl] 4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylate has a molecular weight of 547.55 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] 4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 11706614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).