1-[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-oxoazetidin-1-yl)phenyl]urea

C20H20F3N3O4 — CID 100737640

About 1-[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-oxoazetidin-1-yl)phenyl]urea

1-[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-oxoazetidin-1-yl)phenyl]urea (PubChem CID 100737640) has the molecular formula C20H20F3N3O4 and a molecular weight of 423.39 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-oxoazetidin-1-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-oxoazetidin-1-yl)phenyl]urea
• PubChem CID: 100737640
• Molecular Formula: C20H20F3N3O4
• Molecular Weight: 423.39 g/mol
• Exact Mass: 423.14
• IUPAC Name: 1-[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-oxoazetidin-1-yl)phenyl]urea
• SMILES: O=C(NC[C@H](O)COc1cccc(C(F)(F)F)c1)Nc1cccc(N2CCC2=O)c1
• InChI: InChI=1S/C20H20F3N3O4/c21-20(22,23)13-3-1-6-17(9-13)30-12-16(27)11-24-19(29)25-14-4-2-5-15(10-14)26-8-7-18(26)28/h1-6,9-10,16,27H,7-8,11-12H2,(H2,24,25,29)/t16-/m0/s1
• InChIKey: KXMPHKCIONMCFY-INIZCTEOSA-N
• XLogP: 3.00
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.39
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-oxoazetidin-1-yl)phenyl]urea?

The IUPAC name of 1-[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-oxoazetidin-1-yl)phenyl]urea (CID 100737640) is 1-[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-oxoazetidin-1-yl)phenyl]urea.

What is the SMILES notation for 1-[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-oxoazetidin-1-yl)phenyl]urea?

The canonical SMILES for 1-[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-oxoazetidin-1-yl)phenyl]urea is O=C(NC[C@H](O)COc1cccc(C(F)(F)F)c1)Nc1cccc(N2CCC2=O)c1.

What is the InChIKey of 1-[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-oxoazetidin-1-yl)phenyl]urea?

The InChIKey is KXMPHKCIONMCFY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20F3N3O4/c21-20(22,23)13-3-1-6-17(9-13)30-12-16(27)11-24-19(29)25-14-4-2-5-15(10-14)26-8-7-18(26)28/h1-6,9-10,16,27H,7-8,11-12H2,(H2,24,25,29)/t16-/m0/s1.

What are the key properties of 1-[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-oxoazetidin-1-yl)phenyl]urea?

1-[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-oxoazetidin-1-yl)phenyl]urea has a molecular weight of 423.39 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-oxoazetidin-1-yl)phenyl]urea is sourced from PubChem (CID 100737640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).