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

C17H21F3N4O2 — CID 140983545

IUPAC6-[[1-(2,2,2-trifluoroacetyl)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)F)CC1)N32
InChIInChI=1S/C17H21F3N4O2/c18-17(19,20)16(26)22-6-4-11(5-7-22)9-23-10-12-2-1-3-14-21-8-13(15(23)25)24(12)14/h1-3,11-13,21H,4-10H2
InChIKeyJNBXFJAEWYPEFZ-UHFFFAOYSA-N
MW370.38 g/mol
LogP0.68
Rot. Bonds2

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

6-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one (PubChem CID 140983545) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is 6-[[1-(2,2,2-trifluoroacetyl)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-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one
PubChem CID140983545
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Name6-[[1-(2,2,2-trifluoroacetyl)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)F)CC1)N32
InChIInChI=1S/C17H21F3N4O2/c18-17(19,20)16(26)22-6-4-11(5-7-22)9-23-10-12-2-1-3-14-21-8-13(15(23)25)24(12)14/h1-3,11-13,21H,4-10H2
InChIKeyJNBXFJAEWYPEFZ-UHFFFAOYSA-N
XLogP0.68
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[[1-(2,2,2-trifluoroacetyl)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-(2,2,2-trifluoroacetyl)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-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one (CID 140983545) is 6-[[1-(2,2,2-trifluoroacetyl)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-(2,2,2-trifluoroacetyl)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-(2,2,2-trifluoroacetyl)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)F)CC1)N32.
What is the InChIKey of 6-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one?
The InChIKey is JNBXFJAEWYPEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2/c18-17(19,20)16(26)22-6-4-11(5-7-22)9-23-10-12-2-1-3-14-21-8-13(15(23)25)24(12)14/h1-3,11-13,21H,4-10H2.
What are the key properties of 6-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one?
6-[[1-(2,2,2-trifluoroacetyl)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 370.38 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(2,2,2-trifluoroacetyl)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 140983545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).