1-(4-chlorobenzenecarboximidoyl)-3-[[1-(2-chloro-6-fluorophenyl)-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea

C22H20Cl2F4N6O3 — CID 158566634

About 1-(4-chlorobenzenecarboximidoyl)-3-[[1-(2-chloro-6-fluorophenyl)-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea

1-(4-chlorobenzenecarboximidoyl)-3-[[1-(2-chloro-6-fluorophenyl)-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea (PubChem CID 158566634) has the molecular formula C22H20Cl2F4N6O3 and a molecular weight of 563.34 g/mol. Its IUPAC name is 1-(4-chlorobenzenecarboximidoyl)-3-[[1-(2-chloro-6-fluorophenyl)-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorobenzenecarboximidoyl)-3-[[1-(2-chloro-6-fluorophenyl)-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea
• PubChem CID: 158566634
• Molecular Formula: C22H20Cl2F4N6O3
• Molecular Weight: 563.34 g/mol
• Exact Mass: 562.09
• IUPAC Name: 1-(4-chlorobenzenecarboximidoyl)-3-[[1-(2-chloro-6-fluorophenyl)-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-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([C@@H](C)O)n(-c2c(F)cccc2Cl)n1
• InChI: InChI=1S/C22H20Cl2F4N6O3/c1-11(35)20-31-17(32-34(20)18-14(24)3-2-4-15(18)25)9-30-21(37)33(10-16(36)22(26,27)28)19(29)12-5-7-13(23)8-6-12/h2-8,11,16,29,35-36H,9-10H2,1H3,(H,30,37)/b29-19+/t11-,16+/m1/s1
• InChIKey: HROGITRRKFYABQ-ABQHNHESSA-N
• XLogP: 4.23
• TPSA: 127.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.34
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
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 1-(4-chlorobenzenecarboximidoyl)-3-[[1-(2-chloro-6-fluorophenyl)-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea?

The IUPAC name of 1-(4-chlorobenzenecarboximidoyl)-3-[[1-(2-chloro-6-fluorophenyl)-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea (CID 158566634) is 1-(4-chlorobenzenecarboximidoyl)-3-[[1-(2-chloro-6-fluorophenyl)-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea.

What is the SMILES notation for 1-(4-chlorobenzenecarboximidoyl)-3-[[1-(2-chloro-6-fluorophenyl)-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea?

The canonical SMILES for 1-(4-chlorobenzenecarboximidoyl)-3-[[1-(2-chloro-6-fluorophenyl)-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-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([C@@H](C)O)n(-c2c(F)cccc2Cl)n1.

What is the InChIKey of 1-(4-chlorobenzenecarboximidoyl)-3-[[1-(2-chloro-6-fluorophenyl)-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea?

The InChIKey is HROGITRRKFYABQ-ABQHNHESSA-N. The full InChI is InChI=1S/C22H20Cl2F4N6O3/c1-11(35)20-31-17(32-34(20)18-14(24)3-2-4-15(18)25)9-30-21(37)33(10-16(36)22(26,27)28)19(29)12-5-7-13(23)8-6-12/h2-8,11,16,29,35-36H,9-10H2,1H3,(H,30,37)/b29-19+/t11-,16+/m1/s1.

What are the key properties of 1-(4-chlorobenzenecarboximidoyl)-3-[[1-(2-chloro-6-fluorophenyl)-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea?

1-(4-chlorobenzenecarboximidoyl)-3-[[1-(2-chloro-6-fluorophenyl)-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea has a molecular weight of 563.34 g/mol, XLogP of 4.23, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorobenzenecarboximidoyl)-3-[[1-(2-chloro-6-fluorophenyl)-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea is sourced from PubChem (CID 158566634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).