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

C32H27ClF6N4O2 — CID 160586195

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

(4S,5S)-1-benzhydryl-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one (PubChem CID 160586195) has the molecular formula C32H27ClF6N4O2 and a molecular weight of 649.04 g/mol. Its IUPAC name is (4S,5S)-1-benzhydryl-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one.

Molecular Properties

• Compound Name: (4S,5S)-1-benzhydryl-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
• PubChem CID: 160586195
• Molecular Formula: C32H27ClF6N4O2
• Molecular Weight: 649.04 g/mol
• Exact Mass: 648.17
• IUPAC Name: (4S,5S)-1-benzhydryl-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
• SMILES: O=C1Cc2c(c(C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)nn2C(c2ccccc2)c2ccccc2)[C@H](C(F)(F)F)[C@@H]1O
• InChI: InChI=1S/C32H27ClF6N4O2/c33-22-15-21(31(34,35)36)17-40-30(22)42-13-11-18(12-14-42)27-25-23(16-24(44)29(45)26(25)32(37,38)39)43(41-27)28(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,15,17-18,26,28-29,45H,11-14,16H2/t26-,29+/m0/s1
• InChIKey: DUEKVUFEENFGCE-LITSAYRRSA-N
• XLogP: 7.10
• TPSA: 71.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.04
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-1-benzhydryl-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one (CID 160586195) is (4S,5S)-1-benzhydryl-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one.

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

The canonical SMILES for (4S,5S)-1-benzhydryl-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one is O=C1Cc2c(c(C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)nn2C(c2ccccc2)c2ccccc2)[C@H](C(F)(F)F)[C@@H]1O.

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

The InChIKey is DUEKVUFEENFGCE-LITSAYRRSA-N. The full InChI is InChI=1S/C32H27ClF6N4O2/c33-22-15-21(31(34,35)36)17-40-30(22)42-13-11-18(12-14-42)27-25-23(16-24(44)29(45)26(25)32(37,38)39)43(41-27)28(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,15,17-18,26,28-29,45H,11-14,16H2/t26-,29+/m0/s1.

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

(4S,5S)-1-benzhydryl-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one has a molecular weight of 649.04 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-1-benzhydryl-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one is sourced from PubChem (CID 160586195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).