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

C22H25F6N7O2 — CID 171648207

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

3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171648207) has the molecular formula C22H25F6N7O2 and a molecular weight of 533.48 g/mol. Its IUPAC name is 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 171648207
• Molecular Formula: C22H25F6N7O2
• Molecular Weight: 533.48 g/mol
• Exact Mass: 533.20
• IUPAC Name: 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: O=C(CCN1CCC(c2cc(C(F)(F)F)c(=O)[nH]n2)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C22H25F6N7O2/c23-21(24,25)15-12-29-20(30-13-15)35-9-7-34(8-10-35)18(36)3-6-33-4-1-14(2-5-33)17-11-16(22(26,27)28)19(37)32-31-17/h11-14H,1-10H2,(H,32,37)
• InChIKey: FXPVGFIVPBILDZ-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 98.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.48
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171648207) is 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C(CCN1CCC(c2cc(C(F)(F)F)c(=O)[nH]n2)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.

What is the InChIKey of 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is FXPVGFIVPBILDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6N7O2/c23-21(24,25)15-12-29-20(30-13-15)35-9-7-34(8-10-35)18(36)3-6-33-4-1-14(2-5-33)17-11-16(22(26,27)28)19(37)32-31-17/h11-14H,1-10H2,(H,32,37).

What are the key properties of 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 533.48 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171648207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).