(4S,5S)-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

C64H62F6N8O4 — CID 158082791

About (4S,5S)-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

(4S,5S)-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 158082791) has the molecular formula C64H62F6N8O4 and a molecular weight of 1121.24 g/mol. Its IUPAC name is (4S,5S)-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.

Molecular Properties

• Compound Name: (4S,5S)-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: 158082791
• Molecular Formula: C64H62F6N8O4
• Molecular Weight: 1121.24 g/mol
• Exact Mass: 1120.48
• IUPAC Name: (4S,5S)-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
• SMILES: Cc1ccnc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)C4)CC2)c1.Cc1ccnc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@H](C(F)(F)F)[C@H](O)C(=O)C4)CC2)c1
• InChI: InChI=1S/2C32H31F3N4O2/c2*1-20-12-15-36-26(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*2-12,15,18,21,28,30-31,41H,13-14,16-17,19H2,1H3/t2*28-,31+/m10/s1
• InChIKey: FNDTYTYUHLMRKD-VZFSCGSGSA-N
• XLogP: 11.48
• TPSA: 142.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.24
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-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?

The IUPAC name of (4S,5S)-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 (CID 158082791) is (4S,5S)-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.

What is the SMILES notation for (4S,5S)-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?

The canonical SMILES for (4S,5S)-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 is Cc1ccnc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)C4)CC2)c1.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 (4S,5S)-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?

The InChIKey is FNDTYTYUHLMRKD-VZFSCGSGSA-N. The full InChI is InChI=1S/2C32H31F3N4O2/c2*1-20-12-15-36-26(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*2-12,15,18,21,28,30-31,41H,13-14,16-17,19H2,1H3/t2*28-,31+/m10/s1.

What are the key properties of (4S,5S)-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?

(4S,5S)-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 1121.24 g/mol, XLogP of 11.48, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-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 is sourced from PubChem (CID 158082791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).