3-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one

C21H26F3N5O2 — CID 42291864

About 3-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one

3-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 42291864) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is 3-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
• PubChem CID: 42291864
• Molecular Formula: C21H26F3N5O2
• Molecular Weight: 437.47 g/mol
• Exact Mass: 437.20
• IUPAC Name: 3-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
• SMILES: O=C1CCC(C(=O)N2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)=NN1
• InChI: InChI=1S/C21H26F3N5O2/c22-21(23,24)15-3-1-4-16(13-15)27-9-11-28(12-10-27)17-5-2-8-29(14-17)20(31)18-6-7-19(30)26-25-18/h1,3-4,13,17H,2,5-12,14H2,(H,26,30)/t17-/m1/s1
• InChIKey: ZSRFTOJKCRGNHB-QGZVFWFLSA-N
• XLogP: 2.08
• TPSA: 68.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.47
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?

The IUPAC name of 3-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one (CID 42291864) is 3-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one.

What is the SMILES notation for 3-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?

The canonical SMILES for 3-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(C(=O)N2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)=NN1.

What is the InChIKey of 3-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?

The InChIKey is ZSRFTOJKCRGNHB-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26F3N5O2/c22-21(23,24)15-3-1-4-16(13-15)27-9-11-28(12-10-27)17-5-2-8-29(14-17)20(31)18-6-7-19(30)26-25-18/h1,3-4,13,17H,2,5-12,14H2,(H,26,30)/t17-/m1/s1.

What are the key properties of 3-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?

3-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 437.47 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 42291864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).