1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)urea

C17H18F3N5O4 — CID 167874097

About 1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)urea

1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)urea (PubChem CID 167874097) has the molecular formula C17H18F3N5O4 and a molecular weight of 413.36 g/mol. Its IUPAC name is 1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)urea.

Molecular Properties

• Compound Name: 1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)urea
• PubChem CID: 167874097
• Molecular Formula: C17H18F3N5O4
• Molecular Weight: 413.36 g/mol
• Exact Mass: 413.13
• IUPAC Name: 1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)urea
• SMILES: CC(C)c1noc(NC(=O)NC2CCN(c3cccc(OC(F)(F)F)c3)C2=O)n1
• InChI: InChI=1S/C17H18F3N5O4/c1-9(2)13-22-16(29-24-13)23-15(27)21-12-6-7-25(14(12)26)10-4-3-5-11(8-10)28-17(18,19)20/h3-5,8-9,12H,6-7H2,1-2H3,(H2,21,22,23,24,27)
• InChIKey: HYNLPNVSIQWZRV-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 109.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.36
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)urea?

The IUPAC name of 1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)urea (CID 167874097) is 1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)urea.

What is the SMILES notation for 1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)urea?

The canonical SMILES for 1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)urea is CC(C)c1noc(NC(=O)NC2CCN(c3cccc(OC(F)(F)F)c3)C2=O)n1.

What is the InChIKey of 1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)urea?

The InChIKey is HYNLPNVSIQWZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O4/c1-9(2)13-22-16(29-24-13)23-15(27)21-12-6-7-25(14(12)26)10-4-3-5-11(8-10)28-17(18,19)20/h3-5,8-9,12H,6-7H2,1-2H3,(H2,21,22,23,24,27).

What are the key properties of 1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)urea?

1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)urea has a molecular weight of 413.36 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)urea is sourced from PubChem (CID 167874097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).