3-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-methylamino]oxazetidin-3-yl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)

C24H28F6N6O5S — CID 87952966

About 3-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-methylamino]oxazetidin-3-yl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)

3-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-methylamino]oxazetidin-3-yl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87952966) has the molecular formula C24H28F6N6O5S and a molecular weight of 626.58 g/mol. Its IUPAC name is 3-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-methylamino]oxazetidin-3-yl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-methylamino]oxazetidin-3-yl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87952966
• Molecular Formula: C24H28F6N6O5S
• Molecular Weight: 626.58 g/mol
• Exact Mass: 626.17
• IUPAC Name: 3-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-methylamino]oxazetidin-3-yl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C1CCN(Cc2ccc(C#N)cc2)CC1)N1OCC1N1CSCC1C#N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H26N6OS.2C2HF3O2/c1-23(26-20(13-27-26)25-15-28-14-19(25)11-22)18-6-8-24(9-7-18)12-17-4-2-16(10-21)3-5-17;2*3-2(4,5)1(6)7/h2-5,18-20H,6-9,12-15H2,1H3;2*(H,6,7)
• InChIKey: ZOJFSQZWMHKURC-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 144.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.58
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-methylamino]oxazetidin-3-yl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-methylamino]oxazetidin-3-yl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 87952966) is 3-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-methylamino]oxazetidin-3-yl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-methylamino]oxazetidin-3-yl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-methylamino]oxazetidin-3-yl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid) is CN(C1CCN(Cc2ccc(C#N)cc2)CC1)N1OCC1N1CSCC1C#N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-methylamino]oxazetidin-3-yl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZOJFSQZWMHKURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6OS.2C2HF3O2/c1-23(26-20(13-27-26)25-15-28-14-19(25)11-22)18-6-8-24(9-7-18)12-17-4-2-16(10-21)3-5-17;2*3-2(4,5)1(6)7/h2-5,18-20H,6-9,12-15H2,1H3;2*(H,6,7).

What are the key properties of 3-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-methylamino]oxazetidin-3-yl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

3-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-methylamino]oxazetidin-3-yl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 626.58 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-methylamino]oxazetidin-3-yl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87952966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).