3-methyl-N-(3-methylpyridazin-4-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

C13H18F3N5O — CID 127931568

IUPAC3-methyl-N-(3-methylpyridazin-4-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCc1nnccc1NC(=O)N1CCN(CC(F)(F)F)C(C)C1
InChIInChI=1S/C13H18F3N5O/c1-9-7-20(5-6-21(9)8-13(14,15)16)12(22)18-11-3-4-17-19-10(11)2/h3-4,9H,5-8H2,1-2H3,(H,17,18,22)
InChIKeyWRXAAXDSFVOWAF-UHFFFAOYSA-N
MW317.31 g/mol
LogP1.89
Rot. Bonds2

About 3-methyl-N-(3-methylpyridazin-4-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

3-methyl-N-(3-methylpyridazin-4-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (PubChem CID 127931568) has the molecular formula C13H18F3N5O and a molecular weight of 317.31 g/mol. Its IUPAC name is 3-methyl-N-(3-methylpyridazin-4-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(3-methylpyridazin-4-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
PubChem CID127931568
Molecular FormulaC13H18F3N5O
Molecular Weight317.31 g/mol
Exact Mass317.15
IUPAC Name3-methyl-N-(3-methylpyridazin-4-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCc1nnccc1NC(=O)N1CCN(CC(F)(F)F)C(C)C1
InChIInChI=1S/C13H18F3N5O/c1-9-7-20(5-6-21(9)8-13(14,15)16)12(22)18-11-3-4-17-19-10(11)2/h3-4,9H,5-8H2,1-2H3,(H,17,18,22)
InChIKeyWRXAAXDSFVOWAF-UHFFFAOYSA-N
XLogP1.89
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-methylpyridazin-4-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The IUPAC name of 3-methyl-N-(3-methylpyridazin-4-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (CID 127931568) is 3-methyl-N-(3-methylpyridazin-4-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.
What is the SMILES notation for 3-methyl-N-(3-methylpyridazin-4-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The canonical SMILES for 3-methyl-N-(3-methylpyridazin-4-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is Cc1nnccc1NC(=O)N1CCN(CC(F)(F)F)C(C)C1.
What is the InChIKey of 3-methyl-N-(3-methylpyridazin-4-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The InChIKey is WRXAAXDSFVOWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O/c1-9-7-20(5-6-21(9)8-13(14,15)16)12(22)18-11-3-4-17-19-10(11)2/h3-4,9H,5-8H2,1-2H3,(H,17,18,22).
What are the key properties of 3-methyl-N-(3-methylpyridazin-4-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
3-methyl-N-(3-methylpyridazin-4-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide has a molecular weight of 317.31 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-methylpyridazin-4-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 127931568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).