6-[[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one

C18H21F5N4O2 — CID 140983532

IUPAC6-[[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one
SMILESO=C1C2CNC3=CC=CC(CN1CC1CCN(C(=O)C(F)(F)C(F)(F)F)CC1)N32
InChIInChI=1S/C18H21F5N4O2/c19-17(20,18(21,22)23)16(29)25-6-4-11(5-7-25)9-26-10-12-2-1-3-14-24-8-13(15(26)28)27(12)14/h1-3,11-13,24H,4-10H2
InChIKeyAXOKFSWZRMYQHT-UHFFFAOYSA-N
MW420.38 g/mol
LogP1.32
Rot. Bonds3

About 6-[[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one

6-[[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one (PubChem CID 140983532) has the molecular formula C18H21F5N4O2 and a molecular weight of 420.38 g/mol. Its IUPAC name is 6-[[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one.

Molecular Properties

Compound Name6-[[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one
PubChem CID140983532
Molecular FormulaC18H21F5N4O2
Molecular Weight420.38 g/mol
Exact Mass420.16
IUPAC Name6-[[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one
SMILESO=C1C2CNC3=CC=CC(CN1CC1CCN(C(=O)C(F)(F)C(F)(F)F)CC1)N32
InChIInChI=1S/C18H21F5N4O2/c19-17(20,18(21,22)23)16(29)25-6-4-11(5-7-25)9-26-10-12-2-1-3-14-24-8-13(15(26)28)27(12)14/h1-3,11-13,24H,4-10H2
InChIKeyAXOKFSWZRMYQHT-UHFFFAOYSA-N
XLogP1.32
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one?
The IUPAC name of 6-[[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one (CID 140983532) is 6-[[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one.
What is the SMILES notation for 6-[[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one?
The canonical SMILES for 6-[[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one is O=C1C2CNC3=CC=CC(CN1CC1CCN(C(=O)C(F)(F)C(F)(F)F)CC1)N32.
What is the InChIKey of 6-[[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one?
The InChIKey is AXOKFSWZRMYQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F5N4O2/c19-17(20,18(21,22)23)16(29)25-6-4-11(5-7-25)9-26-10-12-2-1-3-14-24-8-13(15(26)28)27(12)14/h1-3,11-13,24H,4-10H2.
What are the key properties of 6-[[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one?
6-[[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one has a molecular weight of 420.38 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one is sourced from PubChem (CID 140983532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).