2,2,2-trifluoro-1-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-ylmethyl)piperidin-1-yl]ethanone

C17H23F3N4O — CID 140977075

IUPAC2,2,2-trifluoro-1-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(N1CCC(CN2CC3C=CC=C4NCC(C2)N43)CC1)C(F)(F)F
InChIInChI=1S/C17H23F3N4O/c18-17(19,20)16(25)23-6-4-12(5-7-23)9-22-10-13-2-1-3-15-21-8-14(11-22)24(13)15/h1-3,12-14,21H,4-11H2
InChIKeyGTSWXWPDLAZKGL-UHFFFAOYSA-N
MW356.39 g/mol
LogP1.16
Rot. Bonds2

About 2,2,2-trifluoro-1-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-ylmethyl)piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 140977075) has the molecular formula C17H23F3N4O and a molecular weight of 356.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-ylmethyl)piperidin-1-yl]ethanone
PubChem CID140977075
Molecular FormulaC17H23F3N4O
Molecular Weight356.39 g/mol
Exact Mass356.18
IUPAC Name2,2,2-trifluoro-1-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(N1CCC(CN2CC3C=CC=C4NCC(C2)N43)CC1)C(F)(F)F
InChIInChI=1S/C17H23F3N4O/c18-17(19,20)16(25)23-6-4-12(5-7-23)9-22-10-13-2-1-3-15-21-8-14(11-22)24(13)15/h1-3,12-14,21H,4-11H2
InChIKeyGTSWXWPDLAZKGL-UHFFFAOYSA-N
XLogP1.16
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoro-1-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-ylmethyl)piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-ylmethyl)piperidin-1-yl]ethanone (CID 140977075) is 2,2,2-trifluoro-1-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-ylmethyl)piperidin-1-yl]ethanone is O=C(N1CCC(CN2CC3C=CC=C4NCC(C2)N43)CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is GTSWXWPDLAZKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O/c18-17(19,20)16(25)23-6-4-12(5-7-23)9-22-10-13-2-1-3-15-21-8-14(11-22)24(13)15/h1-3,12-14,21H,4-11H2.
What are the key properties of 2,2,2-trifluoro-1-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-ylmethyl)piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 356.39 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 140977075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).