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

C68H72F6N10O4 — CID 158909384

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

(4S,5R)-1-benzhydryl-5-hydroxy-3-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5S)-1-benzhydryl-5-hydroxy-3-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one (PubChem CID 158909384) has the molecular formula C68H72F6N10O4 and a molecular weight of 1207.38 g/mol. Its IUPAC name is (4S,5R)-1-benzhydryl-5-hydroxy-3-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5S)-1-benzhydryl-5-hydroxy-3-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one.

Molecular Properties

• Compound Name: (4S,5R)-1-benzhydryl-5-hydroxy-3-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5S)-1-benzhydryl-5-hydroxy-3-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
• PubChem CID: 158909384
• Molecular Formula: C68H72F6N10O4
• Molecular Weight: 1207.38 g/mol
• Exact Mass: 1206.56
• IUPAC Name: (4S,5R)-1-benzhydryl-5-hydroxy-3-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5S)-1-benzhydryl-5-hydroxy-3-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
• SMILES: Cc1cc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@@H](C(F)(F)F)[C@H](O)C(=O)C4)CC2)nc(C(C)C)n1.Cc1cc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@H](C(F)(F)F)[C@@H](O)C(=O)C4)CC2)nc(C(C)C)n1
• InChI: InChI=1S/2C34H36F3N5O2/c2*1-20(2)33-38-21(3)18-27(39-33)41-16-14-22(15-17-41)30-28-25(19-26(43)32(44)29(28)34(35,36)37)42(40-30)31(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h2*4-13,18,20,22,29,31-32,44H,14-17,19H2,1-3H3/t2*29-,32-/m10/s1
• InChIKey: JGLHXSGCRADKDI-PXNIYYGYSA-N
• XLogP: 12.52
• TPSA: 168.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.38
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-1-benzhydryl-5-hydroxy-3-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5S)-1-benzhydryl-5-hydroxy-3-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one (CID 158909384) is (4S,5R)-1-benzhydryl-5-hydroxy-3-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5S)-1-benzhydryl-5-hydroxy-3-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one.

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

The canonical SMILES for (4S,5R)-1-benzhydryl-5-hydroxy-3-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5S)-1-benzhydryl-5-hydroxy-3-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one is Cc1cc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@@H](C(F)(F)F)[C@H](O)C(=O)C4)CC2)nc(C(C)C)n1.Cc1cc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@H](C(F)(F)F)[C@@H](O)C(=O)C4)CC2)nc(C(C)C)n1.

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

The InChIKey is JGLHXSGCRADKDI-PXNIYYGYSA-N. The full InChI is InChI=1S/2C34H36F3N5O2/c2*1-20(2)33-38-21(3)18-27(39-33)41-16-14-22(15-17-41)30-28-25(19-26(43)32(44)29(28)34(35,36)37)42(40-30)31(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h2*4-13,18,20,22,29,31-32,44H,14-17,19H2,1-3H3/t2*29-,32-/m10/s1.

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

(4S,5R)-1-benzhydryl-5-hydroxy-3-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5S)-1-benzhydryl-5-hydroxy-3-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one has a molecular weight of 1207.38 g/mol, XLogP of 12.52, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-1-benzhydryl-5-hydroxy-3-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5S)-1-benzhydryl-5-hydroxy-3-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one is sourced from PubChem (CID 158909384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).