1-(thiophene-2-carbonyl)-N-(8,9,11-trifluoro-2,5-dioxo-3,4-dihydro-1,7-benzodioxonin-4-yl)piperidine-4-carboxamide

C22H19F3N2O6S — CID 145399219

IUPAC1-(thiophene-2-carbonyl)-N-(8,9,11-trifluoro-2,5-dioxo-3,4-dihydro-1,7-benzodioxonin-4-yl)piperidine-4-carboxamide
SMILESO=C1CC(NC(=O)C2CCN(C(=O)c3cccs3)CC2)C(=O)COc2c(F)c(F)cc(F)c2O1
InChIInChI=1S/C22H19F3N2O6S/c23-12-8-13(24)19-20(18(12)25)32-10-15(28)14(9-17(29)33-19)26-21(30)11-3-5-27(6-4-11)22(31)16-2-1-7-34-16/h1-2,7-8,11,14H,3-6,9-10H2,(H,26,30)
InChIKeyBZSCISUQSQQJDB-UHFFFAOYSA-N
MW496.46 g/mol
LogP2.46
Rot. Bonds3

About 1-(thiophene-2-carbonyl)-N-(8,9,11-trifluoro-2,5-dioxo-3,4-dihydro-1,7-benzodioxonin-4-yl)piperidine-4-carboxamide

1-(thiophene-2-carbonyl)-N-(8,9,11-trifluoro-2,5-dioxo-3,4-dihydro-1,7-benzodioxonin-4-yl)piperidine-4-carboxamide (PubChem CID 145399219) has the molecular formula C22H19F3N2O6S and a molecular weight of 496.46 g/mol. Its IUPAC name is 1-(thiophene-2-carbonyl)-N-(8,9,11-trifluoro-2,5-dioxo-3,4-dihydro-1,7-benzodioxonin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(thiophene-2-carbonyl)-N-(8,9,11-trifluoro-2,5-dioxo-3,4-dihydro-1,7-benzodioxonin-4-yl)piperidine-4-carboxamide
PubChem CID145399219
Molecular FormulaC22H19F3N2O6S
Molecular Weight496.46 g/mol
Exact Mass496.09
IUPAC Name1-(thiophene-2-carbonyl)-N-(8,9,11-trifluoro-2,5-dioxo-3,4-dihydro-1,7-benzodioxonin-4-yl)piperidine-4-carboxamide
SMILESO=C1CC(NC(=O)C2CCN(C(=O)c3cccs3)CC2)C(=O)COc2c(F)c(F)cc(F)c2O1
InChIInChI=1S/C22H19F3N2O6S/c23-12-8-13(24)19-20(18(12)25)32-10-15(28)14(9-17(29)33-19)26-21(30)11-3-5-27(6-4-11)22(31)16-2-1-7-34-16/h1-2,7-8,11,14H,3-6,9-10H2,(H,26,30)
InChIKeyBZSCISUQSQQJDB-UHFFFAOYSA-N
XLogP2.46
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(thiophene-2-carbonyl)-N-(8,9,11-trifluoro-2,5-dioxo-3,4-dihydro-1,7-benzodioxonin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(thiophene-2-carbonyl)-N-(8,9,11-trifluoro-2,5-dioxo-3,4-dihydro-1,7-benzodioxonin-4-yl)piperidine-4-carboxamide (CID 145399219) is 1-(thiophene-2-carbonyl)-N-(8,9,11-trifluoro-2,5-dioxo-3,4-dihydro-1,7-benzodioxonin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(thiophene-2-carbonyl)-N-(8,9,11-trifluoro-2,5-dioxo-3,4-dihydro-1,7-benzodioxonin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(thiophene-2-carbonyl)-N-(8,9,11-trifluoro-2,5-dioxo-3,4-dihydro-1,7-benzodioxonin-4-yl)piperidine-4-carboxamide is O=C1CC(NC(=O)C2CCN(C(=O)c3cccs3)CC2)C(=O)COc2c(F)c(F)cc(F)c2O1.
What is the InChIKey of 1-(thiophene-2-carbonyl)-N-(8,9,11-trifluoro-2,5-dioxo-3,4-dihydro-1,7-benzodioxonin-4-yl)piperidine-4-carboxamide?
The InChIKey is BZSCISUQSQQJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O6S/c23-12-8-13(24)19-20(18(12)25)32-10-15(28)14(9-17(29)33-19)26-21(30)11-3-5-27(6-4-11)22(31)16-2-1-7-34-16/h1-2,7-8,11,14H,3-6,9-10H2,(H,26,30).
What are the key properties of 1-(thiophene-2-carbonyl)-N-(8,9,11-trifluoro-2,5-dioxo-3,4-dihydro-1,7-benzodioxonin-4-yl)piperidine-4-carboxamide?
1-(thiophene-2-carbonyl)-N-(8,9,11-trifluoro-2,5-dioxo-3,4-dihydro-1,7-benzodioxonin-4-yl)piperidine-4-carboxamide has a molecular weight of 496.46 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophene-2-carbonyl)-N-(8,9,11-trifluoro-2,5-dioxo-3,4-dihydro-1,7-benzodioxonin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 145399219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).