2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide

C15H26F3N7O — CID 120812713

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
SMILESCc1nnc(CN(C)CC(=O)NCC(N2CCNCC2)C(F)(F)F)n1C
InChIInChI=1S/C15H26F3N7O/c1-11-21-22-13(24(11)3)9-23(2)10-14(26)20-8-12(15(16,17)18)25-6-4-19-5-7-25/h12,19H,4-10H2,1-3H3,(H,20,26)
InChIKeyNPVUVMOLCPVHAJ-UHFFFAOYSA-N
MW377.42 g/mol
LogP-0.49
Rot. Bonds7

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide (PubChem CID 120812713) has the molecular formula C15H26F3N7O and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
PubChem CID120812713
Molecular FormulaC15H26F3N7O
Molecular Weight377.42 g/mol
Exact Mass377.22
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
SMILESCc1nnc(CN(C)CC(=O)NCC(N2CCNCC2)C(F)(F)F)n1C
InChIInChI=1S/C15H26F3N7O/c1-11-21-22-13(24(11)3)9-23(2)10-14(26)20-8-12(15(16,17)18)25-6-4-19-5-7-25/h12,19H,4-10H2,1-3H3,(H,20,26)
InChIKeyNPVUVMOLCPVHAJ-UHFFFAOYSA-N
XLogP-0.49
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide (CID 120812713) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide is Cc1nnc(CN(C)CC(=O)NCC(N2CCNCC2)C(F)(F)F)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The InChIKey is NPVUVMOLCPVHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3N7O/c1-11-21-22-13(24(11)3)9-23(2)10-14(26)20-8-12(15(16,17)18)25-6-4-19-5-7-25/h12,19H,4-10H2,1-3H3,(H,20,26).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide has a molecular weight of 377.42 g/mol, XLogP of -0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide is sourced from PubChem (CID 120812713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).