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

C22H25F6N7O2 — CID 171648313

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

5-(trifluoromethyl)-3-[1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one (PubChem CID 171648313) has the molecular formula C22H25F6N7O2 and a molecular weight of 533.48 g/mol. Its IUPAC name is 5-(trifluoromethyl)-3-[1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 5-(trifluoromethyl)-3-[1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one
• PubChem CID: 171648313
• Molecular Formula: C22H25F6N7O2
• Molecular Weight: 533.48 g/mol
• Exact Mass: 533.20
• IUPAC Name: 5-(trifluoromethyl)-3-[1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one
• SMILES: O=C(CCN1CCN(c2ncc(C(F)(F)F)cn2)CC1)N1CCCC(c2cc(C(F)(F)F)c(=O)[nH]n2)C1
• InChI: InChI=1S/C22H25F6N7O2/c23-21(24,25)15-11-29-20(30-12-15)34-8-6-33(7-9-34)5-3-18(36)35-4-1-2-14(13-35)17-10-16(22(26,27)28)19(37)32-31-17/h10-12,14H,1-9,13H2,(H,32,37)
• InChIKey: KDWBARXBCXFZJE-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 5-(trifluoromethyl)-3-[1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one?

The IUPAC name of 5-(trifluoromethyl)-3-[1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one (CID 171648313) is 5-(trifluoromethyl)-3-[1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one.

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

The canonical SMILES for 5-(trifluoromethyl)-3-[1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one is O=C(CCN1CCN(c2ncc(C(F)(F)F)cn2)CC1)N1CCCC(c2cc(C(F)(F)F)c(=O)[nH]n2)C1.

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

The InChIKey is KDWBARXBCXFZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6N7O2/c23-21(24,25)15-11-29-20(30-12-15)34-8-6-33(7-9-34)5-3-18(36)35-4-1-2-14(13-35)17-10-16(22(26,27)28)19(37)32-31-17/h10-12,14H,1-9,13H2,(H,32,37).

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

5-(trifluoromethyl)-3-[1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]piperidin-3-yl]-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 5-(trifluoromethyl)-3-[1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 171648313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).