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

C29H28F3N5O2S — CID 148732250

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

(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one (PubChem CID 148732250) has the molecular formula C29H28F3N5O2S and a molecular weight of 567.64 g/mol. Its IUPAC name is (4R,5R)-1-benzhydryl-5-hydroxy-3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one.

Molecular Properties

• Compound Name: (4R,5R)-1-benzhydryl-5-hydroxy-3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
• PubChem CID: 148732250
• Molecular Formula: C29H28F3N5O2S
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.19
• IUPAC Name: (4R,5R)-1-benzhydryl-5-hydroxy-3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
• SMILES: Cc1nnc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)C4)CC2)s1
• InChI: InChI=1S/C29H28F3N5O2S/c1-17-33-34-28(40-17)36-14-12-18(13-15-36)25-23-21(16-22(38)27(39)24(23)29(30,31)32)37(35-25)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,18,24,26-27,39H,12-16H2,1H3/t24-,27+/m1/s1
• InChIKey: OBEXKBRYYKXYDF-SQHAQQRYSA-N
• XLogP: 5.20
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-1-benzhydryl-5-hydroxy-3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one (CID 148732250) is (4R,5R)-1-benzhydryl-5-hydroxy-3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one.

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

The canonical SMILES for (4R,5R)-1-benzhydryl-5-hydroxy-3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one is Cc1nnc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)C4)CC2)s1.

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

The InChIKey is OBEXKBRYYKXYDF-SQHAQQRYSA-N. The full InChI is InChI=1S/C29H28F3N5O2S/c1-17-33-34-28(40-17)36-14-12-18(13-15-36)25-23-21(16-22(38)27(39)24(23)29(30,31)32)37(35-25)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,18,24,26-27,39H,12-16H2,1H3/t24-,27+/m1/s1.

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

(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one has a molecular weight of 567.64 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1-benzhydryl-5-hydroxy-3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one is sourced from PubChem (CID 148732250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).