6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine

C21H30F3N7O4S — CID 164617859

About 6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine

6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 164617859) has the molecular formula C21H30F3N7O4S and a molecular weight of 533.58 g/mol. Its IUPAC name is 6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine
• PubChem CID: 164617859
• Molecular Formula: C21H30F3N7O4S
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.20
• IUPAC Name: 6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine
• SMILES: CC(C)c1noc(N2CCC(N(c3cc(OC4CCN(S(C)(=O)=O)CC4)ncn3)C(F)(F)F)CC2)n1
• InChI: InChI=1S/C21H30F3N7O4S/c1-14(2)19-27-20(35-28-19)29-8-4-15(5-9-29)31(21(22,23)24)17-12-18(26-13-25-17)34-16-6-10-30(11-7-16)36(3,32)33/h12-16H,4-11H2,1-3H3
• InChIKey: LPLPNJWCCCXUQU-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 117.79 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine?

The IUPAC name of 6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine (CID 164617859) is 6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine.

What is the SMILES notation for 6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine?

The canonical SMILES for 6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine is CC(C)c1noc(N2CCC(N(c3cc(OC4CCN(S(C)(=O)=O)CC4)ncn3)C(F)(F)F)CC2)n1.

What is the InChIKey of 6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine?

The InChIKey is LPLPNJWCCCXUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N7O4S/c1-14(2)19-27-20(35-28-19)29-8-4-15(5-9-29)31(21(22,23)24)17-12-18(26-13-25-17)34-16-6-10-30(11-7-16)36(3,32)33/h12-16H,4-11H2,1-3H3.

What are the key properties of 6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine?

6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 533.58 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 164617859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).