1-benzhydryl-5-hydroxy-5-methyl-3-[1-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide

C36H37F3N4O5 — CID 158480647

About 1-benzhydryl-5-hydroxy-5-methyl-3-[1-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide

1-benzhydryl-5-hydroxy-5-methyl-3-[1-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide (PubChem CID 158480647) has the molecular formula C36H37F3N4O5 and a molecular weight of 662.71 g/mol. Its IUPAC name is 1-benzhydryl-5-hydroxy-5-methyl-3-[1-(6-propan-2-yloxy-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-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide
• PubChem CID: 158480647
• Molecular Formula: C36H37F3N4O5
• Molecular Weight: 662.71 g/mol
• Exact Mass: 662.27
• IUPAC Name: 1-benzhydryl-5-hydroxy-5-methyl-3-[1-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide
• SMILES: CC(C)Oc1ccc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3C(C(F)(F)F)C(C)(O)C(=O)C4)CC2)cn1.O=C=O
• InChI: InChI=1S/C35H37F3N4O3.CO2/c1-22(2)45-29-15-14-26(21-39-29)41-18-16-23(17-19-41)31-30-27(20-28(43)34(3,44)33(30)35(36,37)38)42(40-31)32(24-10-6-4-7-11-24)25-12-8-5-9-13-25;2-1-3/h4-15,21-23,32-33,44H,16-20H2,1-3H3
• InChIKey: HHMBZYFRHLCTJL-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 114.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.71
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-5-hydroxy-5-methyl-3-[1-(6-propan-2-yloxy-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-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide (CID 158480647) is 1-benzhydryl-5-hydroxy-5-methyl-3-[1-(6-propan-2-yloxy-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-(6-propan-2-yloxy-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-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide is CC(C)Oc1ccc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3C(C(F)(F)F)C(C)(O)C(=O)C4)CC2)cn1.O=C=O.

What is the InChIKey of 1-benzhydryl-5-hydroxy-5-methyl-3-[1-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide?

The InChIKey is HHMBZYFRHLCTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N4O3.CO2/c1-22(2)45-29-15-14-26(21-39-29)41-18-16-23(17-19-41)31-30-27(20-28(43)34(3,44)33(30)35(36,37)38)42(40-31)32(24-10-6-4-7-11-24)25-12-8-5-9-13-25;2-1-3/h4-15,21-23,32-33,44H,16-20H2,1-3H3;.

What are the key properties of 1-benzhydryl-5-hydroxy-5-methyl-3-[1-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide?

1-benzhydryl-5-hydroxy-5-methyl-3-[1-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide has a molecular weight of 662.71 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzhydryl-5-hydroxy-5-methyl-3-[1-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide is sourced from PubChem (CID 158480647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).