1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

C₂₆H₂₅F₃N₄O₃ — CID 146521505

About 1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 146521505) has the molecular formula C₂₆H₂₅F₃N₄O₃ and a molecular weight of 498.51 g/mol. Its IUPAC name is 1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 146521505
• Molecular Formula: C₂₆H₂₅F₃N₄O₃
• Molecular Weight: 498.51 g/mol
• Exact Mass: 498.19
• IUPAC Name: 1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: CCOc1ncccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
• InChI: InChI=1S/C26H25F3N4O3/c1-2-36-23-21(5-3-15-30-23)17-7-13-20(14-8-17)33-16-4-6-22(24(33)34)32-25(35)31-19-11-9-18(10-12-19)26(27,28)29/h3,5,7-15,22H,2,4,6,16H2,1H3,(H2,31,32,35)/t22-/m1/s1
• InChIKey: IDHIKXRIFVSMTE-JOCHJYFZSA-N
• XLogP: 5.48
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.51
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 146521505) is 1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is CCOc1ncccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1.

What is the InChIKey of 1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is IDHIKXRIFVSMTE-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c1-2-36-23-21(5-3-15-30-23)17-7-13-20(14-8-17)33-16-4-6-22(24(33)34)32-25(35)31-19-11-9-18(10-12-19)26(27,28)29/h3,5,7-15,22H,2,4,6,16H2,1H3,(H2,31,32,35)/t22-/m1/s1.

What are the key properties of 1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?

1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 498.51 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 146521505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146521505 — identifiers, structure, computed properties (public domain)

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