1-(4-chlorobenzenecarboximidoyl)-3-[[1-(2-chlorophenyl)-5-[2-(1-hydroxycyclopropyl)ethyl]-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea

C25H25Cl2F3N6O3 — CID 157074086

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

1-(4-chlorobenzenecarboximidoyl)-3-[[1-(2-chlorophenyl)-5-[2-(1-hydroxycyclopropyl)ethyl]-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea (PubChem CID 157074086) has the molecular formula C25H25Cl2F3N6O3 and a molecular weight of 585.41 g/mol. Its IUPAC name is 1-(4-chlorobenzenecarboximidoyl)-3-[[1-(2-chlorophenyl)-5-[2-(1-hydroxycyclopropyl)ethyl]-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-chlorophenyl)-5-[2-(1-hydroxycyclopropyl)ethyl]-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea
• PubChem CID: 157074086
• Molecular Formula: C25H25Cl2F3N6O3
• Molecular Weight: 585.41 g/mol
• Exact Mass: 584.13
• IUPAC Name: 1-(4-chlorobenzenecarboximidoyl)-3-[[1-(2-chlorophenyl)-5-[2-(1-hydroxycyclopropyl)ethyl]-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(CCC2(O)CC2)n(-c2ccccc2Cl)n1
• InChI: InChI=1S/C25H25Cl2F3N6O3/c26-16-7-5-15(6-8-16)22(31)35(14-19(37)25(28,29)30)23(38)32-13-20-33-21(9-10-24(39)11-12-24)36(34-20)18-4-2-1-3-17(18)27/h1-8,19,31,37,39H,9-14H2,(H,32,38)/b31-22+/t19-/m0/s1
• InChIKey: ACTPFYJYCIFKDH-FRPHXLIVSA-N
• XLogP: 4.49
• TPSA: 127.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.41
LogP ≤ 5	4.49
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-chlorophenyl)-5-[2-(1-hydroxycyclopropyl)ethyl]-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-chlorophenyl)-5-[2-(1-hydroxycyclopropyl)ethyl]-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea (CID 157074086) is 1-(4-chlorobenzenecarboximidoyl)-3-[[1-(2-chlorophenyl)-5-[2-(1-hydroxycyclopropyl)ethyl]-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-chlorophenyl)-5-[2-(1-hydroxycyclopropyl)ethyl]-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-chlorophenyl)-5-[2-(1-hydroxycyclopropyl)ethyl]-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(CCC2(O)CC2)n(-c2ccccc2Cl)n1.

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

The InChIKey is ACTPFYJYCIFKDH-FRPHXLIVSA-N. The full InChI is InChI=1S/C25H25Cl2F3N6O3/c26-16-7-5-15(6-8-16)22(31)35(14-19(37)25(28,29)30)23(38)32-13-20-33-21(9-10-24(39)11-12-24)36(34-20)18-4-2-1-3-17(18)27/h1-8,19,31,37,39H,9-14H2,(H,32,38)/b31-22+/t19-/m0/s1.

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

1-(4-chlorobenzenecarboximidoyl)-3-[[1-(2-chlorophenyl)-5-[2-(1-hydroxycyclopropyl)ethyl]-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea has a molecular weight of 585.41 g/mol, XLogP of 4.49, 9 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-chlorophenyl)-5-[2-(1-hydroxycyclopropyl)ethyl]-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea is sourced from PubChem (CID 157074086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).