2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-N-propylacetamide

C14H22F3N5O2 — CID 122268833

IUPAC2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1
InChIInChI=1S/C14H22F3N5O2/c1-3-6-18-11(23)9-21-7-4-10(5-8-21)22-13(24)20(2)12(19-22)14(15,16)17/h10H,3-9H2,1-2H3,(H,18,23)
InChIKeyNXNSBDWDBKPFNL-UHFFFAOYSA-N
MW349.36 g/mol
LogP0.76
Rot. Bonds5

About 2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-N-propylacetamide

2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-N-propylacetamide (PubChem CID 122268833) has the molecular formula C14H22F3N5O2 and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-N-propylacetamide
PubChem CID122268833
Molecular FormulaC14H22F3N5O2
Molecular Weight349.36 g/mol
Exact Mass349.17
IUPAC Name2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1
InChIInChI=1S/C14H22F3N5O2/c1-3-6-18-11(23)9-21-7-4-10(5-8-21)22-13(24)20(2)12(19-22)14(15,16)17/h10H,3-9H2,1-2H3,(H,18,23)
InChIKeyNXNSBDWDBKPFNL-UHFFFAOYSA-N
XLogP0.76
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-N-propylacetamide?
The IUPAC name of 2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-N-propylacetamide (CID 122268833) is 2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-N-propylacetamide is CCCNC(=O)CN1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1.
What is the InChIKey of 2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-N-propylacetamide?
The InChIKey is NXNSBDWDBKPFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5O2/c1-3-6-18-11(23)9-21-7-4-10(5-8-21)22-13(24)20(2)12(19-22)14(15,16)17/h10H,3-9H2,1-2H3,(H,18,23).
What are the key properties of 2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-N-propylacetamide?
2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-N-propylacetamide has a molecular weight of 349.36 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-N-propylacetamide is sourced from PubChem (CID 122268833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).