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

C64H56F12N8O4 — CID 159152352

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

(4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one;(4R,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one (PubChem CID 159152352) has the molecular formula C64H56F12N8O4 and a molecular weight of 1229.18 g/mol. Its IUPAC name is (4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one;(4R,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one.

Molecular Properties

• Compound Name: (4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one;(4R,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one
• PubChem CID: 159152352
• Molecular Formula: C64H56F12N8O4
• Molecular Weight: 1229.18 g/mol
• Exact Mass: 1228.42
• IUPAC Name: (4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one;(4R,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one
• SMILES: O=C1Cc2c(c(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@@H](C(F)(F)F)[C@@H]1O.O=C1Cc2c(c(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@H](C(F)(F)F)[C@H]1O
• InChI: InChI=1S/2C32H28F6N4O2/c2*33-31(34,35)22-11-12-25(39-18-22)41-15-13-19(14-16-41)28-26-23(17-24(43)30(44)27(26)32(36,37)38)42(40-28)29(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h2*1-12,18-19,27,29-30,44H,13-17H2/t2*27-,30-/m10/s1
• InChIKey: KJLQYISMGQSPDT-IFPQNREHSA-N
• XLogP: 12.90
• TPSA: 142.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.18
LogP ≤ 5	12.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one;(4R,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one (CID 159152352) is (4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one;(4R,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one.

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

The canonical SMILES for (4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one;(4R,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one is O=C1Cc2c(c(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@@H](C(F)(F)F)[C@@H]1O.O=C1Cc2c(c(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@H](C(F)(F)F)[C@H]1O.

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

The InChIKey is KJLQYISMGQSPDT-IFPQNREHSA-N. The full InChI is InChI=1S/2C32H28F6N4O2/c2*33-31(34,35)22-11-12-25(39-18-22)41-15-13-19(14-16-41)28-26-23(17-24(43)30(44)27(26)32(36,37)38)42(40-28)29(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h2*1-12,18-19,27,29-30,44H,13-17H2/t2*27-,30-/m10/s1.

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

(4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one;(4R,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one has a molecular weight of 1229.18 g/mol, XLogP of 12.90, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one;(4R,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one is sourced from PubChem (CID 159152352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).