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

C30H26F6N4O2S — CID 157157166

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

(4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one (PubChem CID 157157166) has the molecular formula C30H26F6N4O2S and a molecular weight of 620.62 g/mol. Its IUPAC name is (4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one.

Molecular Properties

• Compound Name: (4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one
• PubChem CID: 157157166
• Molecular Formula: C30H26F6N4O2S
• Molecular Weight: 620.62 g/mol
• Exact Mass: 620.17
• IUPAC Name: (4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one
• SMILES: O=C1Cc2c(c(C3CCN(c4nc(C(F)(F)F)cs4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@@H](C(F)(F)F)[C@H]1O
• InChI: InChI=1S/C30H26F6N4O2S/c31-29(32,33)22-16-43-28(37-22)39-13-11-17(12-14-39)25-23-20(15-21(41)27(42)24(23)30(34,35)36)40(38-25)26(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,16-17,24,26-27,42H,11-15H2/t24-,27+/m1/s1
• InChIKey: OSFNSIHTWPRMKH-SQHAQQRYSA-N
• XLogP: 6.51
• TPSA: 71.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.62
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one (CID 157157166) is (4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one.

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

The canonical SMILES for (4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one is O=C1Cc2c(c(C3CCN(c4nc(C(F)(F)F)cs4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@@H](C(F)(F)F)[C@H]1O.

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

The InChIKey is OSFNSIHTWPRMKH-SQHAQQRYSA-N. The full InChI is InChI=1S/C30H26F6N4O2S/c31-29(32,33)22-16-43-28(37-22)39-13-11-17(12-14-39)25-23-20(15-21(41)27(42)24(23)30(34,35)36)40(38-25)26(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,16-17,24,26-27,42H,11-15H2/t24-,27+/m1/s1.

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

(4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one has a molecular weight of 620.62 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one is sourced from PubChem (CID 157157166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).