5-(trifluoromethyl)-3-[[(3S)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl]amino]-1H-pyridazin-6-one

C20H22F6N8O2 — CID 168798764

About 5-(trifluoromethyl)-3-[[(3S)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl]amino]-1H-pyridazin-6-one

5-(trifluoromethyl)-3-[[(3S)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl]amino]-1H-pyridazin-6-one (PubChem CID 168798764) has the molecular formula C20H22F6N8O2 and a molecular weight of 520.44 g/mol. Its IUPAC name is 5-(trifluoromethyl)-3-[[(3S)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl]amino]-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 5-(trifluoromethyl)-3-[[(3S)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl]amino]-1H-pyridazin-6-one
• PubChem CID: 168798764
• Molecular Formula: C20H22F6N8O2
• Molecular Weight: 520.44 g/mol
• Exact Mass: 520.18
• IUPAC Name: 5-(trifluoromethyl)-3-[[(3S)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl]amino]-1H-pyridazin-6-one
• SMILES: O=C(N1CCN(c2ncc(C(F)(F)F)cn2)CC1)N1CCC[C@H](Nc2cc(C(F)(F)F)c(=O)[nH]n2)C1
• InChI: InChI=1S/C20H22F6N8O2/c21-19(22,23)12-9-27-17(28-10-12)32-4-6-33(7-5-32)18(36)34-3-1-2-13(11-34)29-15-8-14(20(24,25)26)16(35)31-30-15/h8-10,13H,1-7,11H2,(H,29,30)(H,31,35)/t13-/m0/s1
• InChIKey: URRCNNXCLFHAFT-ZDUSSCGKSA-N
• XLogP: 2.42
• TPSA: 110.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.44
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-3-[[(3S)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl]amino]-1H-pyridazin-6-one?

The IUPAC name of 5-(trifluoromethyl)-3-[[(3S)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl]amino]-1H-pyridazin-6-one (CID 168798764) is 5-(trifluoromethyl)-3-[[(3S)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl]amino]-1H-pyridazin-6-one.

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

The canonical SMILES for 5-(trifluoromethyl)-3-[[(3S)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl]amino]-1H-pyridazin-6-one is O=C(N1CCN(c2ncc(C(F)(F)F)cn2)CC1)N1CCC[C@H](Nc2cc(C(F)(F)F)c(=O)[nH]n2)C1.

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

The InChIKey is URRCNNXCLFHAFT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22F6N8O2/c21-19(22,23)12-9-27-17(28-10-12)32-4-6-33(7-5-32)18(36)34-3-1-2-13(11-34)29-15-8-14(20(24,25)26)16(35)31-30-15/h8-10,13H,1-7,11H2,(H,29,30)(H,31,35)/t13-/m0/s1.

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

5-(trifluoromethyl)-3-[[(3S)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl]amino]-1H-pyridazin-6-one has a molecular weight of 520.44 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(trifluoromethyl)-3-[[(3S)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl]amino]-1H-pyridazin-6-one is sourced from PubChem (CID 168798764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).