Benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate;benzyl 2-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate

C₈₀H₆₈F₁₂N₈O₈ — CID 157077633

About Benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate;benzyl 2-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate

Benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate;benzyl 2-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate (PubChem CID 157077633) has the molecular formula C₈₀H₆₈F₁₂N₈O₈ and a molecular weight of 1497.45 g/mol. Its IUPAC name is benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate;benzyl 2-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate.

Molecular Properties

• Compound Name: Benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate;benzyl 2-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate
• PubChem CID: 157077633
• Molecular Formula: C₈₀H₆₈F₁₂N₈O₈
• Molecular Weight: 1497.45 g/mol
• Exact Mass: 1496.50
• IUPAC Name: benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate;benzyl 2-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate
• SMILES: O=C(OCc1ccccc1)c1cc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)C4)CC2)ncc1C(F)(F)F.O=C(OCc1ccccc1)c1cc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@H](C(F)(F)F)[C@H](O)C(=O)C4)CC2)ncc1C(F)(F)F
• InChI: InChI=1S/2C40H34F6N4O4/c2*41-39(42,43)29-22-47-32(20-28(29)38(53)54-23-24-10-4-1-5-11-24)49-18-16-25(17-19-49)35-33-30(21-31(51)37(52)34(33)40(44,45)46)50(48-35)36(26-12-6-2-7-13-26)27-14-8-3-9-15-27/h2*1-15,20,22,25,34,36-37,52H,16-19,21,23H2/t2*34-,37+/m10/s1
• InChIKey: ADDUMSZVVCETGF-CLGRBXCSSA-N
• XLogP: 15.62
• TPSA: 195.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1497.45
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of Benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate;benzyl 2-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate?

The IUPAC name of Benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate;benzyl 2-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate (CID 157077633) is benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate;benzyl 2-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate.

What is the SMILES notation for Benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate;benzyl 2-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate?

The canonical SMILES for Benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate;benzyl 2-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate is O=C(OCc1ccccc1)c1cc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)C4)CC2)ncc1C(F)(F)F.O=C(OCc1ccccc1)c1cc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@H](C(F)(F)F)[C@H](O)C(=O)C4)CC2)ncc1C(F)(F)F.

What is the InChIKey of Benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate;benzyl 2-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate?

The InChIKey is ADDUMSZVVCETGF-CLGRBXCSSA-N. The full InChI is InChI=1S/2C40H34F6N4O4/c2*41-39(42,43)29-22-47-32(20-28(29)38(53)54-23-24-10-4-1-5-11-24)49-18-16-25(17-19-49)35-33-30(21-31(51)37(52)34(33)40(44,45)46)50(48-35)36(26-12-6-2-7-13-26)27-14-8-3-9-15-27/h2*1-15,20,22,25,34,36-37,52H,16-19,21,23H2/t2*34-,37+/m10/s1.

What are the key properties of Benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate;benzyl 2-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate?

Benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate;benzyl 2-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate has a molecular weight of 1497.45 g/mol, XLogP of 15.62, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate;benzyl 2-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 157077633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157077633 — identifiers, structure, computed properties (public domain)

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