3-[[5-(azetidin-1-yl)-1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-(4-chlorobenzenecarboximidoyl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea

C23H22ClF4N7O2 — CID 154621964

About 3-[[5-(azetidin-1-yl)-1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-(4-chlorobenzenecarboximidoyl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea

3-[[5-(azetidin-1-yl)-1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-(4-chlorobenzenecarboximidoyl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea (PubChem CID 154621964) has the molecular formula C23H22ClF4N7O2 and a molecular weight of 539.92 g/mol. Its IUPAC name is 3-[[5-(azetidin-1-yl)-1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-(4-chlorobenzenecarboximidoyl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea.

Molecular Properties

• Compound Name: 3-[[5-(azetidin-1-yl)-1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-(4-chlorobenzenecarboximidoyl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea
• PubChem CID: 154621964
• Molecular Formula: C23H22ClF4N7O2
• Molecular Weight: 539.92 g/mol
• Exact Mass: 539.15
• IUPAC Name: 3-[[5-(azetidin-1-yl)-1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-(4-chlorobenzenecarboximidoyl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea
• SMILES: [H]/N=C(\c1ccc(Cl)cc1)N(C[C@H](O)C(F)(F)F)C(=O)NCc1nc(N2CCC2)n(-c2cccc(F)c2)n1
• InChI: InChI=1S/C23H22ClF4N7O2/c24-15-7-5-14(6-8-15)20(29)34(13-18(36)23(26,27)28)22(37)30-12-19-31-21(33-9-2-10-33)35(32-19)17-4-1-3-16(25)11-17/h1,3-8,11,18,29,36H,2,9-10,12-13H2,(H,30,37)/b29-20+/t18-/m0/s1
• InChIKey: KQNLCOOXVDEDCX-LDMJHLPQSA-N
• XLogP: 3.73
• TPSA: 110.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.92
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(azetidin-1-yl)-1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-(4-chlorobenzenecarboximidoyl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea?

The IUPAC name of 3-[[5-(azetidin-1-yl)-1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-(4-chlorobenzenecarboximidoyl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea (CID 154621964) is 3-[[5-(azetidin-1-yl)-1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-(4-chlorobenzenecarboximidoyl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea.

What is the SMILES notation for 3-[[5-(azetidin-1-yl)-1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-(4-chlorobenzenecarboximidoyl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea?

The canonical SMILES for 3-[[5-(azetidin-1-yl)-1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-(4-chlorobenzenecarboximidoyl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea is [H]/N=C(\c1ccc(Cl)cc1)N(C[C@H](O)C(F)(F)F)C(=O)NCc1nc(N2CCC2)n(-c2cccc(F)c2)n1.

What is the InChIKey of 3-[[5-(azetidin-1-yl)-1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-(4-chlorobenzenecarboximidoyl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea?

The InChIKey is KQNLCOOXVDEDCX-LDMJHLPQSA-N. The full InChI is InChI=1S/C23H22ClF4N7O2/c24-15-7-5-14(6-8-15)20(29)34(13-18(36)23(26,27)28)22(37)30-12-19-31-21(33-9-2-10-33)35(32-19)17-4-1-3-16(25)11-17/h1,3-8,11,18,29,36H,2,9-10,12-13H2,(H,30,37)/b29-20+/t18-/m0/s1.

What are the key properties of 3-[[5-(azetidin-1-yl)-1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-(4-chlorobenzenecarboximidoyl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea?

3-[[5-(azetidin-1-yl)-1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-(4-chlorobenzenecarboximidoyl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea has a molecular weight of 539.92 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(azetidin-1-yl)-1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-(4-chlorobenzenecarboximidoyl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea is sourced from PubChem (CID 154621964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).