(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C21H24F4N4O6S — CID 118711213

About (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate

(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 118711213) has the molecular formula C21H24F4N4O6S and a molecular weight of 536.50 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
• PubChem CID: 118711213
• Molecular Formula: C21H24F4N4O6S
• Molecular Weight: 536.50 g/mol
• Exact Mass: 536.14
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
• SMILES: Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)(C)C(F)(F)F)CC2)c1F
• InChI: InChI=1S/C21H24F4N4O6S/c1-12-14(5-6-15(28-12)36(4,31)32)34-18-16(22)17(26-11-27-18)33-13-7-9-29(10-8-13)19(30)35-20(2,3)21(23,24)25/h5-6,11,13H,7-10H2,1-4H3
• InChIKey: DALQKCVRGANGDS-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 120.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.50
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 118711213) is (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)(C)C(F)(F)F)CC2)c1F.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The InChIKey is DALQKCVRGANGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N4O6S/c1-12-14(5-6-15(28-12)36(4,31)32)34-18-16(22)17(26-11-27-18)33-13-7-9-29(10-8-13)19(30)35-20(2,3)21(23,24)25/h5-6,11,13H,7-10H2,1-4H3.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 536.50 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 118711213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).