1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone

C16H22F3N3O — CID 649781

IUPAC1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
SMILESCC1CCN(C(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)CC1
InChIInChI=1S/C16H22F3N3O/c1-11-6-8-21(9-7-11)14(23)10-22-13-5-3-2-4-12(13)15(20-22)16(17,18)19/h11H,2-10H2,1H3
InChIKeyBWFGLXFTOZORDX-UHFFFAOYSA-N
MW329.37 g/mol
LogP3.04
Rot. Bonds2

About 1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone

1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone (PubChem CID 649781) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
PubChem CID649781
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC Name1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
SMILESCC1CCN(C(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)CC1
InChIInChI=1S/C16H22F3N3O/c1-11-6-8-21(9-7-11)14(23)10-22-13-5-3-2-4-12(13)15(20-22)16(17,18)19/h11H,2-10H2,1H3
InChIKeyBWFGLXFTOZORDX-UHFFFAOYSA-N
XLogP3.04
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone (CID 649781) is 1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone is CC1CCN(C(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone?
The InChIKey is BWFGLXFTOZORDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O/c1-11-6-8-21(9-7-11)14(23)10-22-13-5-3-2-4-12(13)15(20-22)16(17,18)19/h11H,2-10H2,1H3.
What are the key properties of 1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone?
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone has a molecular weight of 329.37 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone is sourced from PubChem (CID 649781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).