N-(3-methylbutyl)-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide

C22H28F3N5O — CID 16733788

IUPACN-(3-methylbutyl)-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESCC(C)CCNC(=O)c1ccc(N2CCN(Cc3ccccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C22H28F3N5O/c1-16(2)9-10-26-21(31)19-7-8-20(28-27-19)30-13-11-29(12-14-30)15-17-5-3-4-6-18(17)22(23,24)25/h3-8,16H,9-15H2,1-2H3,(H,26,31)
InChIKeyGATFEPZZBAGMCQ-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.59
Rot. Bonds7

About N-(3-methylbutyl)-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide

N-(3-methylbutyl)-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 16733788) has the molecular formula C22H28F3N5O and a molecular weight of 435.49 g/mol. Its IUPAC name is N-(3-methylbutyl)-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
PubChem CID16733788
Molecular FormulaC22H28F3N5O
Molecular Weight435.49 g/mol
Exact Mass435.22
IUPAC NameN-(3-methylbutyl)-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESCC(C)CCNC(=O)c1ccc(N2CCN(Cc3ccccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C22H28F3N5O/c1-16(2)9-10-26-21(31)19-7-8-20(28-27-19)30-13-11-29(12-14-30)15-17-5-3-4-6-18(17)22(23,24)25/h3-8,16H,9-15H2,1-2H3,(H,26,31)
InChIKeyGATFEPZZBAGMCQ-UHFFFAOYSA-N
XLogP3.59
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-(3-methylbutyl)-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 16733788) is N-(3-methylbutyl)-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide is CC(C)CCNC(=O)c1ccc(N2CCN(Cc3ccccc3C(F)(F)F)CC2)nn1.
What is the InChIKey of N-(3-methylbutyl)-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?
The InChIKey is GATFEPZZBAGMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O/c1-16(2)9-10-26-21(31)19-7-8-20(28-27-19)30-13-11-29(12-14-30)15-17-5-3-4-6-18(17)22(23,24)25/h3-8,16H,9-15H2,1-2H3,(H,26,31).
What are the key properties of N-(3-methylbutyl)-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?
N-(3-methylbutyl)-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 435.49 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 16733788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).