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

C18H23F3N6O — CID 163340199

IUPAC1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
SMILESCn1cnnc1C1CCCCN1C(=O)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C18H23F3N6O/c1-25-11-22-23-17(25)14-8-4-5-9-26(14)15(28)10-27-13-7-3-2-6-12(13)16(24-27)18(19,20)21/h11,14H,2-10H2,1H3
InChIKeyIXJJSPOHRGZOSD-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.66
Rot. Bonds3

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

1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone (PubChem CID 163340199) has the molecular formula C18H23F3N6O and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
PubChem CID163340199
Molecular FormulaC18H23F3N6O
Molecular Weight396.42 g/mol
Exact Mass396.19
IUPAC Name1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
SMILESCn1cnnc1C1CCCCN1C(=O)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C18H23F3N6O/c1-25-11-22-23-17(25)14-8-4-5-9-26(14)15(28)10-27-13-7-3-2-6-12(13)16(24-27)18(19,20)21/h11,14H,2-10H2,1H3
InChIKeyIXJJSPOHRGZOSD-UHFFFAOYSA-N
XLogP2.66
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone?
The IUPAC name of 1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone (CID 163340199) is 1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone.
What is the SMILES notation for 1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone?
The canonical SMILES for 1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone is Cn1cnnc1C1CCCCN1C(=O)Cn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of 1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone?
The InChIKey is IXJJSPOHRGZOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O/c1-25-11-22-23-17(25)14-8-4-5-9-26(14)15(28)10-27-13-7-3-2-6-12(13)16(24-27)18(19,20)21/h11,14H,2-10H2,1H3.
What are the key properties of 1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone?
1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone has a molecular weight of 396.42 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone is sourced from PubChem (CID 163340199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).