3-[5,5-dimethyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C24H29F6N7O2 — CID 171648388

IUPAC3-[5,5-dimethyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC1(C)CC(c2cc(C(F)(F)F)c(=O)[nH]n2)CN(CCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1
InChIInChI=1S/C24H29F6N7O2/c1-22(2)10-15(18-9-17(24(28,29)30)20(39)34-33-18)13-35(14-22)4-3-19(38)36-5-7-37(8-6-36)21-31-11-16(12-32-21)23(25,26)27/h9,11-12,15H,3-8,10,13-14H2,1-2H3,(H,34,39)
InChIKeyTVPPWTQYIMOYBR-UHFFFAOYSA-N
MW561.53 g/mol
LogP3.15
Rot. Bonds5

About 3-[5,5-dimethyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

3-[5,5-dimethyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171648388) has the molecular formula C24H29F6N7O2 and a molecular weight of 561.53 g/mol. Its IUPAC name is 3-[5,5-dimethyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[5,5-dimethyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID171648388
Molecular FormulaC24H29F6N7O2
Molecular Weight561.53 g/mol
Exact Mass561.23
IUPAC Name3-[5,5-dimethyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC1(C)CC(c2cc(C(F)(F)F)c(=O)[nH]n2)CN(CCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1
InChIInChI=1S/C24H29F6N7O2/c1-22(2)10-15(18-9-17(24(28,29)30)20(39)34-33-18)13-35(14-22)4-3-19(38)36-5-7-37(8-6-36)21-31-11-16(12-32-21)23(25,26)27/h9,11-12,15H,3-8,10,13-14H2,1-2H3,(H,34,39)
InChIKeyTVPPWTQYIMOYBR-UHFFFAOYSA-N
XLogP3.15
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.53
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5,5-dimethyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5,5-dimethyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-[5,5-dimethyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171648388) is 3-[5,5-dimethyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-[5,5-dimethyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-[5,5-dimethyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is CC1(C)CC(c2cc(C(F)(F)F)c(=O)[nH]n2)CN(CCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1.
What is the InChIKey of 3-[5,5-dimethyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is TVPPWTQYIMOYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F6N7O2/c1-22(2)10-15(18-9-17(24(28,29)30)20(39)34-33-18)13-35(14-22)4-3-19(38)36-5-7-37(8-6-36)21-31-11-16(12-32-21)23(25,26)27/h9,11-12,15H,3-8,10,13-14H2,1-2H3,(H,34,39).
What are the key properties of 3-[5,5-dimethyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
3-[5,5-dimethyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 561.53 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,5-dimethyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171648388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).