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

C32H28F6N4O2 — CID 162217276

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

(4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one (PubChem CID 162217276) has the molecular formula C32H28F6N4O2 and a molecular weight of 614.59 g/mol. Its IUPAC name is (4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one.

Molecular Properties

• Compound Name: (4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one
• PubChem CID: 162217276
• Molecular Formula: C32H28F6N4O2
• Molecular Weight: 614.59 g/mol
• Exact Mass: 614.21
• IUPAC Name: (4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one
• SMILES: O=C1Cc2c(c(C3CCN(c4cccc(C(F)(F)F)n4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@H](C(F)(F)F)[C@@H]1O
• InChI: InChI=1S/C32H28F6N4O2/c33-31(34,35)24-12-7-13-25(39-24)41-16-14-19(15-17-41)28-26-22(18-23(43)30(44)27(26)32(36,37)38)42(40-28)29(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,19,27,29-30,44H,14-18H2/t27-,30+/m0/s1
• InChIKey: DFXAGONQHCVMSD-BHBYDHKZSA-N
• XLogP: 6.45
• TPSA: 71.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.59
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one (CID 162217276) is (4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one.

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

The canonical SMILES for (4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one is O=C1Cc2c(c(C3CCN(c4cccc(C(F)(F)F)n4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@H](C(F)(F)F)[C@@H]1O.

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

The InChIKey is DFXAGONQHCVMSD-BHBYDHKZSA-N. The full InChI is InChI=1S/C32H28F6N4O2/c33-31(34,35)24-12-7-13-25(39-24)41-16-14-19(15-17-41)28-26-22(18-23(43)30(44)27(26)32(36,37)38)42(40-28)29(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,19,27,29-30,44H,14-18H2/t27-,30+/m0/s1.

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

(4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one has a molecular weight of 614.59 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one is sourced from PubChem (CID 162217276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).