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

C31H27F6N5O2 — CID 157180640

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

(4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one (PubChem CID 157180640) has the molecular formula C31H27F6N5O2 and a molecular weight of 615.58 g/mol. Its IUPAC name is (4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one.

Molecular Properties

• Compound Name: (4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one
• PubChem CID: 157180640
• Molecular Formula: C31H27F6N5O2
• Molecular Weight: 615.58 g/mol
• Exact Mass: 615.21
• IUPAC Name: (4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one
• SMILES: O=C1Cc2c(c(C3CCN(c4ccc(C(F)(F)F)nn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@H](C(F)(F)F)[C@H]1O
• InChI: InChI=1S/C31H27F6N5O2/c32-30(33,34)23-11-12-24(39-38-23)41-15-13-18(14-16-41)27-25-21(17-22(43)29(44)26(25)31(35,36)37)42(40-27)28(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,18,26,28-29,44H,13-17H2/t26-,29-/m0/s1
• InChIKey: OWNOEKMEKGFVLE-WNJJXGMVSA-N
• XLogP: 5.85
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.58
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one (CID 157180640) is (4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]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-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one?

The canonical SMILES for (4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one is O=C1Cc2c(c(C3CCN(c4ccc(C(F)(F)F)nn4)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-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one?

The InChIKey is OWNOEKMEKGFVLE-WNJJXGMVSA-N. The full InChI is InChI=1S/C31H27F6N5O2/c32-30(33,34)23-11-12-24(39-38-23)41-15-13-18(14-16-41)27-25-21(17-22(43)29(44)26(25)31(35,36)37)42(40-27)28(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,18,26,28-29,44H,13-17H2/t26-,29-/m0/s1.

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

(4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one has a molecular weight of 615.58 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one is sourced from PubChem (CID 157180640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).