(4-fluorophenyl) 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate

C25H25FN4O5S — CID 68563078

About (4-fluorophenyl) 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate

(4-fluorophenyl) 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 68563078) has the molecular formula C25H25FN4O5S and a molecular weight of 512.56 g/mol. Its IUPAC name is (4-fluorophenyl) 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-fluorophenyl) 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
• PubChem CID: 68563078
• Molecular Formula: C25H25FN4O5S
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.15
• IUPAC Name: (4-fluorophenyl) 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
• SMILES: CS(=O)(=O)c1ccc2c(c1)CCN2c1cc(OC2CCN(C(=O)Oc3ccc(F)cc3)CC2)ncn1
• InChI: InChI=1S/C25H25FN4O5S/c1-36(32,33)21-6-7-22-17(14-21)8-13-30(22)23-15-24(28-16-27-23)34-20-9-11-29(12-10-20)25(31)35-19-4-2-18(26)3-5-19/h2-7,14-16,20H,8-13H2,1H3
• InChIKey: ISVUPIOOPHPGFE-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 101.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The IUPAC name of (4-fluorophenyl) 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 68563078) is (4-fluorophenyl) 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for (4-fluorophenyl) 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for (4-fluorophenyl) 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate is CS(=O)(=O)c1ccc2c(c1)CCN2c1cc(OC2CCN(C(=O)Oc3ccc(F)cc3)CC2)ncn1.

What is the InChIKey of (4-fluorophenyl) 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The InChIKey is ISVUPIOOPHPGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O5S/c1-36(32,33)21-6-7-22-17(14-21)8-13-30(22)23-15-24(28-16-27-23)34-20-9-11-29(12-10-20)25(31)35-19-4-2-18(26)3-5-19/h2-7,14-16,20H,8-13H2,1H3.

What are the key properties of (4-fluorophenyl) 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?

(4-fluorophenyl) 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 512.56 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl) 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 68563078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).