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

C20H17ClF3N5O3 — CID 70858951

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

1-[(1R)-1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2-fluoroacetyl)amino]urea (PubChem CID 70858951) has the molecular formula C20H17ClF3N5O3 and a molecular weight of 467.84 g/mol. Its IUPAC name is 1-[(1R)-1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2-fluoroacetyl)amino]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2-fluoroacetyl)amino]urea
• PubChem CID: 70858951
• Molecular Formula: C20H17ClF3N5O3
• Molecular Weight: 467.84 g/mol
• Exact Mass: 467.10
• IUPAC Name: 1-[(1R)-1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2-fluoroacetyl)amino]urea
• SMILES: Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc([C@@H](C)NC(=O)NNC(=O)CF)c(F)c2)no1
• InChI: InChI=1S/C20H17ClF3N5O3/c1-9(25-20(31)28-27-17(30)8-22)13-4-3-11(5-15(13)23)14-6-12(21)7-16(24)18(14)19-26-10(2)32-29-19/h3-7,9H,8H2,1-2H3,(H,27,30)(H2,25,28,31)/t9-/m1/s1
• InChIKey: YHDSIRNQIKDZQW-SECBINFHSA-N
• XLogP: 4.00
• TPSA: 109.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.84
LogP ≤ 5	4.00
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-[(1R)-1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2-fluoroacetyl)amino]urea?

The IUPAC name of 1-[(1R)-1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2-fluoroacetyl)amino]urea (CID 70858951) is 1-[(1R)-1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2-fluoroacetyl)amino]urea.

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

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

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

The InChIKey is YHDSIRNQIKDZQW-SECBINFHSA-N. The full InChI is InChI=1S/C20H17ClF3N5O3/c1-9(25-20(31)28-27-17(30)8-22)13-4-3-11(5-15(13)23)14-6-12(21)7-16(24)18(14)19-26-10(2)32-29-19/h3-7,9H,8H2,1-2H3,(H,27,30)(H2,25,28,31)/t9-/m1/s1.

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

1-[(1R)-1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2-fluoroacetyl)amino]urea has a molecular weight of 467.84 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2-fluoroacetyl)amino]urea is sourced from PubChem (CID 70858951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).