N-pyridazin-4-yl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide

C12H16F3N5O — CID 128703989

IUPACN-pyridazin-4-yl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
SMILESCC(N1CCN(C(=O)Nc2ccnnc2)CC1)C(F)(F)F
InChIInChI=1S/C12H16F3N5O/c1-9(12(13,14)15)19-4-6-20(7-5-19)11(21)18-10-2-3-16-17-8-10/h2-3,8-9H,4-7H2,1H3,(H,16,18,21)
InChIKeyVEXBLTKRSPPGKJ-UHFFFAOYSA-N
MW303.29 g/mol
LogP1.58
Rot. Bonds2

About N-pyridazin-4-yl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide

N-pyridazin-4-yl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide (PubChem CID 128703989) has the molecular formula C12H16F3N5O and a molecular weight of 303.29 g/mol. Its IUPAC name is N-pyridazin-4-yl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-pyridazin-4-yl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
PubChem CID128703989
Molecular FormulaC12H16F3N5O
Molecular Weight303.29 g/mol
Exact Mass303.13
IUPAC NameN-pyridazin-4-yl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
SMILESCC(N1CCN(C(=O)Nc2ccnnc2)CC1)C(F)(F)F
InChIInChI=1S/C12H16F3N5O/c1-9(12(13,14)15)19-4-6-20(7-5-19)11(21)18-10-2-3-16-17-8-10/h2-3,8-9H,4-7H2,1H3,(H,16,18,21)
InChIKeyVEXBLTKRSPPGKJ-UHFFFAOYSA-N
XLogP1.58
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2,2-Difluoroethyl)pyrazol-4-yl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-4-yl)urea
CID 170788689
3-methyl-N-pyridazin-3-yl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 84591740
(3R)-3-methyl-N-pyridazin-3-yl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 97607025
(3S)-3-methyl-N-pyridazin-3-yl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 97607026
3-methyl-N-(3-methylpyridazin-4-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 127931568
N-pyridazin-4-yl-3-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
CID 128858526
1-Pyridazin-4-yl-3-(2,2,2-trifluoroethyl)urea
CID 132299781
5-fluoro-N-pyridazin-4-yl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 132354217
2,2-dimethyl-N-pyridazin-4-yl-6-(trifluoromethyl)morpholine-4-carboxamide
CID 137835253
(3S,5R)-3,5-dimethyl-N-(3-methylpyridazin-4-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 137933465
2,2,3-trimethyl-N-(pyridazin-4-yl)morpholine-4-carboxamide
CID 128704003
N-(4-pyridazinyl)-N'-(1-methylethyl)urea
CID 14099145

Frequently Asked Questions

What is the IUPAC name of N-pyridazin-4-yl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide?
The IUPAC name of N-pyridazin-4-yl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide (CID 128703989) is N-pyridazin-4-yl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-pyridazin-4-yl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide?
The canonical SMILES for N-pyridazin-4-yl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide is CC(N1CCN(C(=O)Nc2ccnnc2)CC1)C(F)(F)F.
What is the InChIKey of N-pyridazin-4-yl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide?
The InChIKey is VEXBLTKRSPPGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5O/c1-9(12(13,14)15)19-4-6-20(7-5-19)11(21)18-10-2-3-16-17-8-10/h2-3,8-9H,4-7H2,1H3,(H,16,18,21).
What are the key properties of N-pyridazin-4-yl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide?
N-pyridazin-4-yl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide has a molecular weight of 303.29 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridazin-4-yl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 128703989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).