1-[cyano-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methoxy-3-methyl-1-prop-2-enylurea

C17H16F3N5O3 — CID 146521209

About 1-[cyano-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methoxy-3-methyl-1-prop-2-enylurea

1-[cyano-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methoxy-3-methyl-1-prop-2-enylurea (PubChem CID 146521209) has the molecular formula C17H16F3N5O3 and a molecular weight of 395.34 g/mol. Its IUPAC name is 1-[cyano-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methoxy-3-methyl-1-prop-2-enylurea.

Molecular Properties

• Compound Name: 1-[cyano-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methoxy-3-methyl-1-prop-2-enylurea
• PubChem CID: 146521209
• Molecular Formula: C17H16F3N5O3
• Molecular Weight: 395.34 g/mol
• Exact Mass: 395.12
• IUPAC Name: 1-[cyano-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methoxy-3-methyl-1-prop-2-enylurea
• SMILES: C=CCN(C(=O)N(C)OC)C(C#N)c1ccc(-c2noc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C17H16F3N5O3/c1-4-9-25(16(26)24(2)27-3)13(10-21)11-5-7-12(8-6-11)14-22-15(28-23-14)17(18,19)20/h4-8,13H,1,9H2,2-3H3
• InChIKey: ADBOHIWHQALXBU-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 95.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.34
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[cyano-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methoxy-3-methyl-1-prop-2-enylurea?

The IUPAC name of 1-[cyano-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methoxy-3-methyl-1-prop-2-enylurea (CID 146521209) is 1-[cyano-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methoxy-3-methyl-1-prop-2-enylurea.

What is the SMILES notation for 1-[cyano-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methoxy-3-methyl-1-prop-2-enylurea?

The canonical SMILES for 1-[cyano-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methoxy-3-methyl-1-prop-2-enylurea is C=CCN(C(=O)N(C)OC)C(C#N)c1ccc(-c2noc(C(F)(F)F)n2)cc1.

What is the InChIKey of 1-[cyano-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methoxy-3-methyl-1-prop-2-enylurea?

The InChIKey is ADBOHIWHQALXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O3/c1-4-9-25(16(26)24(2)27-3)13(10-21)11-5-7-12(8-6-11)14-22-15(28-23-14)17(18,19)20/h4-8,13H,1,9H2,2-3H3.

What are the key properties of 1-[cyano-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methoxy-3-methyl-1-prop-2-enylurea?

1-[cyano-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methoxy-3-methyl-1-prop-2-enylurea has a molecular weight of 395.34 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[cyano-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methoxy-3-methyl-1-prop-2-enylurea is sourced from PubChem (CID 146521209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).