(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one

C₃₂H₃₁F₃N₄O₂ — CID 158082793

About (4R,5R)-1-benzhydryl-5-hydroxy-3-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one

(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one (PubChem CID 158082793) has the molecular formula C₃₂H₃₁F₃N₄O₂ and a molecular weight of 560.62 g/mol. Its IUPAC name is (4R,5R)-1-benzhydryl-5-hydroxy-3-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one.

Molecular Properties

• Compound Name: (4R,5R)-1-benzhydryl-5-hydroxy-3-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
• PubChem CID: 158082793
• Molecular Formula: C₃₂H₃₁F₃N₄O₂
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.24
• IUPAC Name: (4R,5R)-1-benzhydryl-5-hydroxy-3-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
• SMILES: Cc1ccnc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)C4)CC2)c1
• InChI: InChI=1S/C32H31F3N4O2/c1-20-12-15-36-26(18-20)38-16-13-21(14-17-38)29-27-24(19-25(40)31(41)28(27)32(33,34)35)39(37-29)30(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-12,15,18,21,28,30-31,41H,13-14,16-17,19H2,1H3/t28-,31+/m1/s1
• InChIKey: BGMHORKTAMUNEL-MVSFAKPFSA-N
• XLogP: 5.74
• TPSA: 71.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-1-benzhydryl-5-hydroxy-3-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one (CID 158082793) is (4R,5R)-1-benzhydryl-5-hydroxy-3-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one.

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

The canonical SMILES for (4R,5R)-1-benzhydryl-5-hydroxy-3-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one is Cc1ccnc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)C4)CC2)c1.

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

The InChIKey is BGMHORKTAMUNEL-MVSFAKPFSA-N. The full InChI is InChI=1S/C32H31F3N4O2/c1-20-12-15-36-26(18-20)38-16-13-21(14-17-38)29-27-24(19-25(40)31(41)28(27)32(33,34)35)39(37-29)30(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-12,15,18,21,28,30-31,41H,13-14,16-17,19H2,1H3/t28-,31+/m1/s1.

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

(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one has a molecular weight of 560.62 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1-benzhydryl-5-hydroxy-3-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one is sourced from PubChem (CID 158082793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158082793 — identifiers, structure, computed properties (public domain)

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