1-[1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea

C20H15ClF5N5O3 — CID 90904829

About 1-[1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea

1-[1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea (PubChem CID 90904829) has the molecular formula C20H15ClF5N5O3 and a molecular weight of 503.82 g/mol. Its IUPAC name is 1-[1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea.

Molecular Properties

• Compound Name: 1-[1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea
• PubChem CID: 90904829
• Molecular Formula: C20H15ClF5N5O3
• Molecular Weight: 503.82 g/mol
• Exact Mass: 503.08
• IUPAC Name: 1-[1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea
• SMILES: Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc(C(C)NC(=O)NNC(=O)C(F)(F)F)c(F)c2)no1
• InChI: InChI=1S/C20H15ClF5N5O3/c1-8(27-19(33)30-29-18(32)20(24,25)26)12-4-3-10(5-14(12)22)13-6-11(21)7-15(23)16(13)17-28-9(2)34-31-17/h3-8H,1-2H3,(H,29,32)(H2,27,30,33)
• InChIKey: YNIUUQVZGOTSSW-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 109.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.82
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea?

The IUPAC name of 1-[1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea (CID 90904829) is 1-[1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea.

What is the SMILES notation for 1-[1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea?

The canonical SMILES for 1-[1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea is Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc(C(C)NC(=O)NNC(=O)C(F)(F)F)c(F)c2)no1.

What is the InChIKey of 1-[1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea?

The InChIKey is YNIUUQVZGOTSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF5N5O3/c1-8(27-19(33)30-29-18(32)20(24,25)26)12-4-3-10(5-14(12)22)13-6-11(21)7-15(23)16(13)17-28-9(2)34-31-17/h3-8H,1-2H3,(H,29,32)(H2,27,30,33).

What are the key properties of 1-[1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea?

1-[1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea has a molecular weight of 503.82 g/mol, XLogP of 4.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea is sourced from PubChem (CID 90904829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).