1-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

C21H28F3N3O4 — CID 54641526

About 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 54641526) has the molecular formula C21H28F3N3O4 and a molecular weight of 443.47 g/mol. Its IUPAC name is 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 54641526
• Molecular Formula: C21H28F3N3O4
• Molecular Weight: 443.47 g/mol
• Exact Mass: 443.20
• IUPAC Name: 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CC[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO
• InChI: InChI=1S/C21H28F3N3O4/c22-21(23,24)14-4-6-15(7-5-14)25-20(30)26-17-9-8-16(31-18(17)13-28)12-19(29)27-10-2-1-3-11-27/h4-7,16-18,28H,1-3,8-13H2,(H2,25,26,30)/t16-,17+,18-/m0/s1
• InChIKey: ZCCXSOMXQVMJIM-KSZLIROESA-N
• XLogP: 3.14
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.47
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 54641526) is 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CC[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO.

What is the InChIKey of 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is ZCCXSOMXQVMJIM-KSZLIROESA-N. The full InChI is InChI=1S/C21H28F3N3O4/c22-21(23,24)14-4-6-15(7-5-14)25-20(30)26-17-9-8-16(31-18(17)13-28)12-19(29)27-10-2-1-3-11-27/h4-7,16-18,28H,1-3,8-13H2,(H2,25,26,30)/t16-,17+,18-/m0/s1.

What are the key properties of 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?

1-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 443.47 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 54641526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).