1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one

C33H34F3N5O2 — CID 157274261

About 1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one

1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one (PubChem CID 157274261) has the molecular formula C33H34F3N5O2 and a molecular weight of 589.66 g/mol. Its IUPAC name is 1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one.

Molecular Properties

• Compound Name: 1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
• PubChem CID: 157274261
• Molecular Formula: C33H34F3N5O2
• Molecular Weight: 589.66 g/mol
• Exact Mass: 589.27
• IUPAC Name: 1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
• SMILES: CC(C)Oc1ccc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3C(C(F)(F)F)CC(=O)C4)CC2)nn1
• InChI: InChI=1S/C33H34F3N5O2/c1-21(2)43-29-14-13-28(37-38-29)40-17-15-22(16-18-40)31-30-26(33(34,35)36)19-25(42)20-27(30)41(39-31)32(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,21-22,26,32H,15-20H2,1-2H3
• InChIKey: AYXDMPGIISLCHC-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 73.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.66
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one?

The IUPAC name of 1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one (CID 157274261) is 1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one.

What is the SMILES notation for 1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one?

The canonical SMILES for 1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one is CC(C)Oc1ccc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3C(C(F)(F)F)CC(=O)C4)CC2)nn1.

What is the InChIKey of 1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one?

The InChIKey is AYXDMPGIISLCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O2/c1-21(2)43-29-14-13-28(37-38-29)40-17-15-22(16-18-40)31-30-26(33(34,35)36)19-25(42)20-27(30)41(39-31)32(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,21-22,26,32H,15-20H2,1-2H3.

What are the key properties of 1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one?

1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one has a molecular weight of 589.66 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one is sourced from PubChem (CID 157274261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).