4,4,4-trifluoro-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one

C15H20F3N7O — CID 72865756

IUPAC4,4,4-trifluoro-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
SMILESCn1c(Cn2cncn2)nnc1C1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C15H20F3N7O/c1-23-12(8-25-10-19-9-20-25)21-22-14(23)11-3-6-24(7-4-11)13(26)2-5-15(16,17)18/h9-11H,2-8H2,1H3
InChIKeyWYQZZPSLPIDAKX-UHFFFAOYSA-N
MW371.37 g/mol
LogP1.50
Rot. Bonds5

About 4,4,4-trifluoro-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one (PubChem CID 72865756) has the molecular formula C15H20F3N7O and a molecular weight of 371.37 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
PubChem CID72865756
Molecular FormulaC15H20F3N7O
Molecular Weight371.37 g/mol
Exact Mass371.17
IUPAC Name4,4,4-trifluoro-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
SMILESCn1c(Cn2cncn2)nnc1C1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C15H20F3N7O/c1-23-12(8-25-10-19-9-20-25)21-22-14(23)11-3-6-24(7-4-11)13(26)2-5-15(16,17)18/h9-11H,2-8H2,1H3
InChIKeyWYQZZPSLPIDAKX-UHFFFAOYSA-N
XLogP1.50
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one (CID 72865756) is 4,4,4-trifluoro-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one is Cn1c(Cn2cncn2)nnc1C1CCN(C(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
The InChIKey is WYQZZPSLPIDAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N7O/c1-23-12(8-25-10-19-9-20-25)21-22-14(23)11-3-6-24(7-4-11)13(26)2-5-15(16,17)18/h9-11H,2-8H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one has a molecular weight of 371.37 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 72865756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).