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

C33H34F3N5O3 — CID 158383675

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

(4S,5S)-1-benzhydryl-5-hydroxy-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one (PubChem CID 158383675) has the molecular formula C33H34F3N5O3 and a molecular weight of 605.66 g/mol. Its IUPAC name is (4S,5S)-1-benzhydryl-5-hydroxy-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one.

Molecular Properties

• Compound Name: (4S,5S)-1-benzhydryl-5-hydroxy-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
• PubChem CID: 158383675
• Molecular Formula: C33H34F3N5O3
• Molecular Weight: 605.66 g/mol
• Exact Mass: 605.26
• IUPAC Name: (4S,5S)-1-benzhydryl-5-hydroxy-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)c4c3[C@H](C(F)(F)F)[C@H](O)C(=O)C4)CC2)nn1
• InChI: InChI=1S/C33H34F3N5O3/c1-20(2)44-27-14-13-26(37-38-27)40-17-15-21(16-18-40)30-28-24(19-25(42)32(43)29(28)33(34,35)36)41(39-30)31(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,20-21,29,31-32,43H,15-19H2,1-2H3/t29-,32+/m0/s1
• InChIKey: ZPDCIBLXTYEFDJ-BHDXBOSCSA-N
• XLogP: 5.61
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.66
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-1-benzhydryl-5-hydroxy-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one (CID 158383675) is (4S,5S)-1-benzhydryl-5-hydroxy-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 (4S,5S)-1-benzhydryl-5-hydroxy-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one?

The canonical SMILES for (4S,5S)-1-benzhydryl-5-hydroxy-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)c4c3[C@H](C(F)(F)F)[C@H](O)C(=O)C4)CC2)nn1.

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

The InChIKey is ZPDCIBLXTYEFDJ-BHDXBOSCSA-N. The full InChI is InChI=1S/C33H34F3N5O3/c1-20(2)44-27-14-13-26(37-38-27)40-17-15-21(16-18-40)30-28-24(19-25(42)32(43)29(28)33(34,35)36)41(39-30)31(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,20-21,29,31-32,43H,15-19H2,1-2H3/t29-,32+/m0/s1.

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

(4S,5S)-1-benzhydryl-5-hydroxy-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 605.66 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-1-benzhydryl-5-hydroxy-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 158383675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).