[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-[(3R)-oxolan-3-yl]methanone

C33H38F6N4O3 — CID 10326939

About [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-[(3R)-oxolan-3-yl]methanone

[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-[(3R)-oxolan-3-yl]methanone (PubChem CID 10326939) has the molecular formula C33H38F6N4O3 and a molecular weight of 652.68 g/mol. Its IUPAC name is [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-[(3R)-oxolan-3-yl]methanone.

Molecular Properties

• Compound Name: [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-[(3R)-oxolan-3-yl]methanone
• PubChem CID: 10326939
• Molecular Formula: C33H38F6N4O3
• Molecular Weight: 652.68 g/mol
• Exact Mass: 652.28
• IUPAC Name: [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-[(3R)-oxolan-3-yl]methanone
• SMILES: O=C([C@@H]1CCOC1)N1CC(N2CCN(C3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(Cc4ccccc4)C3)CC2)C1
• InChI: InChI=1S/C33H38F6N4O3/c34-32(35,36)25-15-24(16-26(17-25)33(37,38)39)31(45)43-8-6-27(18-28(43)14-22-4-2-1-3-5-22)40-9-11-41(12-10-40)29-19-42(20-29)30(44)23-7-13-46-21-23/h1-5,15-17,23,27-29H,6-14,18-21H2/t23-,27?,28?/m1/s1
• InChIKey: OJUSDJJRQLBFAL-YHHYGRTJSA-N
• XLogP: 4.80
• TPSA: 56.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.68
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-[(3R)-oxolan-3-yl]methanone?

The IUPAC name of [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-[(3R)-oxolan-3-yl]methanone (CID 10326939) is [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-[(3R)-oxolan-3-yl]methanone.

What is the SMILES notation for [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-[(3R)-oxolan-3-yl]methanone?

The canonical SMILES for [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-[(3R)-oxolan-3-yl]methanone is O=C([C@@H]1CCOC1)N1CC(N2CCN(C3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(Cc4ccccc4)C3)CC2)C1.

What is the InChIKey of [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-[(3R)-oxolan-3-yl]methanone?

The InChIKey is OJUSDJJRQLBFAL-YHHYGRTJSA-N. The full InChI is InChI=1S/C33H38F6N4O3/c34-32(35,36)25-15-24(16-26(17-25)33(37,38)39)31(45)43-8-6-27(18-28(43)14-22-4-2-1-3-5-22)40-9-11-41(12-10-40)29-19-42(20-29)30(44)23-7-13-46-21-23/h1-5,15-17,23,27-29H,6-14,18-21H2/t23-,27?,28?/m1/s1.

What are the key properties of [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-[(3R)-oxolan-3-yl]methanone?

[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-[(3R)-oxolan-3-yl]methanone has a molecular weight of 652.68 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-[(3R)-oxolan-3-yl]methanone is sourced from PubChem (CID 10326939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).