1-(1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethane-1,2-dione

C20H17F3N4O3 — CID 122267513

About 1-(1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethane-1,2-dione

1-(1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethane-1,2-dione (PubChem CID 122267513) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethane-1,2-dione
• PubChem CID: 122267513
• Molecular Formula: C20H17F3N4O3
• Molecular Weight: 418.38 g/mol
• Exact Mass: 418.13
• IUPAC Name: 1-(1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethane-1,2-dione
• SMILES: O=C(C(=O)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1)c1c[nH]c2ccccc12
• InChI: InChI=1S/C20H17F3N4O3/c21-20(22,23)16-7-8-24-19(26-16)30-12-4-3-9-27(11-12)18(29)17(28)14-10-25-15-6-2-1-5-13(14)15/h1-2,5-8,10,12,25H,3-4,9,11H2
• InChIKey: DOONIJCMFYKSMR-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.38
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-(1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethane-1,2-dione (CID 122267513) is 1-(1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-(1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1)c1c[nH]c2ccccc12.

What is the InChIKey of 1-(1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethane-1,2-dione?

The InChIKey is DOONIJCMFYKSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c21-20(22,23)16-7-8-24-19(26-16)30-12-4-3-9-27(11-12)18(29)17(28)14-10-25-15-6-2-1-5-13(14)15/h1-2,5-8,10,12,25H,3-4,9,11H2.

What are the key properties of 1-(1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethane-1,2-dione?

1-(1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethane-1,2-dione has a molecular weight of 418.38 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 122267513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).