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

C18H23F3N6O — CID 163339808

IUPAC1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
SMILESCc1nc(C2CCN(C(=O)Cn3nc(C(F)(F)F)c4c3CCCC4)CC2)n[nH]1
InChIInChI=1S/C18H23F3N6O/c1-11-22-17(24-23-11)12-6-8-26(9-7-12)15(28)10-27-14-5-3-2-4-13(14)16(25-27)18(19,20)21/h12H,2-10H2,1H3,(H,22,23,24)
InChIKeyQCQSFFYPOIAIKS-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.61
Rot. Bonds3

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

1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone (PubChem CID 163339808) has the molecular formula C18H23F3N6O and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
PubChem CID163339808
Molecular FormulaC18H23F3N6O
Molecular Weight396.42 g/mol
Exact Mass396.19
IUPAC Name1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
SMILESCc1nc(C2CCN(C(=O)Cn3nc(C(F)(F)F)c4c3CCCC4)CC2)n[nH]1
InChIInChI=1S/C18H23F3N6O/c1-11-22-17(24-23-11)12-6-8-26(9-7-12)15(28)10-27-14-5-3-2-4-13(14)16(25-27)18(19,20)21/h12H,2-10H2,1H3,(H,22,23,24)
InChIKeyQCQSFFYPOIAIKS-UHFFFAOYSA-N
XLogP2.61
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methyl-1H-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-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone (CID 163339808) is 1-[4-(5-methyl-1H-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-[4-(5-methyl-1H-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-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone is Cc1nc(C2CCN(C(=O)Cn3nc(C(F)(F)F)c4c3CCCC4)CC2)n[nH]1.
What is the InChIKey of 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone?
The InChIKey is QCQSFFYPOIAIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O/c1-11-22-17(24-23-11)12-6-8-26(9-7-12)15(28)10-27-14-5-3-2-4-13(14)16(25-27)18(19,20)21/h12H,2-10H2,1H3,(H,22,23,24).
What are the key properties of 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone?
1-[4-(5-methyl-1H-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 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methyl-1H-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 163339808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).