1-benzhydryl-5-hydroxy-5-methyl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide

C34H33F3N4O4 — CID 158898324

About 1-benzhydryl-5-hydroxy-5-methyl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide

1-benzhydryl-5-hydroxy-5-methyl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide (PubChem CID 158898324) has the molecular formula C34H33F3N4O4 and a molecular weight of 618.66 g/mol. Its IUPAC name is 1-benzhydryl-5-hydroxy-5-methyl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide.

Molecular Properties

• Compound Name: 1-benzhydryl-5-hydroxy-5-methyl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide
• PubChem CID: 158898324
• Molecular Formula: C34H33F3N4O4
• Molecular Weight: 618.66 g/mol
• Exact Mass: 618.25
• IUPAC Name: 1-benzhydryl-5-hydroxy-5-methyl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide
• SMILES: Cc1cncc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3C(C(F)(F)F)C(C)(O)C(=O)C4)CC2)c1.O=C=O
• InChI: InChI=1S/C33H33F3N4O2.CO2/c1-21-17-25(20-37-19-21)39-15-13-22(14-16-39)29-28-26(18-27(41)32(2,42)31(28)33(34,35)36)40(38-29)30(23-9-5-3-6-10-23)24-11-7-4-8-12-24;2-1-3/h3-12,17,19-20,22,30-31,42H,13-16,18H2,1-2H3
• InChIKey: JFCQFVAAKXBRDL-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 105.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.66
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-5-hydroxy-5-methyl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide?

The IUPAC name of 1-benzhydryl-5-hydroxy-5-methyl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide (CID 158898324) is 1-benzhydryl-5-hydroxy-5-methyl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide.

What is the SMILES notation for 1-benzhydryl-5-hydroxy-5-methyl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide?

The canonical SMILES for 1-benzhydryl-5-hydroxy-5-methyl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide is Cc1cncc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3C(C(F)(F)F)C(C)(O)C(=O)C4)CC2)c1.O=C=O.

What is the InChIKey of 1-benzhydryl-5-hydroxy-5-methyl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide?

The InChIKey is JFCQFVAAKXBRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N4O2.CO2/c1-21-17-25(20-37-19-21)39-15-13-22(14-16-39)29-28-26(18-27(41)32(2,42)31(28)33(34,35)36)40(38-29)30(23-9-5-3-6-10-23)24-11-7-4-8-12-24;2-1-3/h3-12,17,19-20,22,30-31,42H,13-16,18H2,1-2H3;.

What are the key properties of 1-benzhydryl-5-hydroxy-5-methyl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide?

1-benzhydryl-5-hydroxy-5-methyl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide has a molecular weight of 618.66 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzhydryl-5-hydroxy-5-methyl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide is sourced from PubChem (CID 158898324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).