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

C35H37F3N4O3 — CID 158480648

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

1-benzhydryl-5-hydroxy-5-methyl-3-[1-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one (PubChem CID 158480648) has the molecular formula C35H37F3N4O3 and a molecular weight of 618.70 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.

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
• PubChem CID: 158480648
• Molecular Formula: C35H37F3N4O3
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.28
• 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
• SMILES: CC(C)Oc1ccc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3C(C(F)(F)F)C(C)(O)C(=O)C4)CC2)cn1
• InChI: InChI=1S/C35H37F3N4O3/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/h4-15,21-23,32-33,44H,16-20H2,1-3H3
• InChIKey: ZZQVMVKJFGLYOI-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.70
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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?

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 (CID 158480648) 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.

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?

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 is CC(C)Oc1ccc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3C(C(F)(F)F)C(C)(O)C(=O)C4)CC2)cn1.

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?

The InChIKey is ZZQVMVKJFGLYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N4O3/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/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?

1-benzhydryl-5-hydroxy-5-methyl-3-[1-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one has a molecular weight of 618.70 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 158480648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).