3-[[1-(3-fluoro-5-methylphenyl)-6-hydroxy-6-methyl-5,7-dihydro-4H-indazol-3-yl]methyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

C28H31F4N5O2 — CID 178148515

About 3-[[1-(3-fluoro-5-methylphenyl)-6-hydroxy-6-methyl-5,7-dihydro-4H-indazol-3-yl]methyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

3-[[1-(3-fluoro-5-methylphenyl)-6-hydroxy-6-methyl-5,7-dihydro-4H-indazol-3-yl]methyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148515) has the molecular formula C28H31F4N5O2 and a molecular weight of 545.58 g/mol. Its IUPAC name is 3-[[1-(3-fluoro-5-methylphenyl)-6-hydroxy-6-methyl-5,7-dihydro-4H-indazol-3-yl]methyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

• Compound Name: 3-[[1-(3-fluoro-5-methylphenyl)-6-hydroxy-6-methyl-5,7-dihydro-4H-indazol-3-yl]methyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
• PubChem CID: 178148515
• Molecular Formula: C28H31F4N5O2
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.24
• IUPAC Name: 3-[[1-(3-fluoro-5-methylphenyl)-6-hydroxy-6-methyl-5,7-dihydro-4H-indazol-3-yl]methyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
• SMILES: [H]/N=C(\c1ccc(C)cc1)N(CCC(F)(F)F)C(=O)NCc1nn(-c2cc(C)cc(F)c2)c2c1CCC(C)(O)C2
• InChI: InChI=1S/C28H31F4N5O2/c1-17-4-6-19(7-5-17)25(33)36(11-10-28(30,31)32)26(38)34-16-23-22-8-9-27(3,39)15-24(22)37(35-23)21-13-18(2)12-20(29)14-21/h4-7,12-14,33,39H,8-11,15-16H2,1-3H3,(H,34,38)/b33-25+
• InChIKey: XUAXWSKRIGUPLW-INKHBPHZSA-N
• XLogP: 5.36
• TPSA: 94.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[[1-(3-fluoro-5-methylphenyl)-6-hydroxy-6-methyl-5,7-dihydro-4H-indazol-3-yl]methyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The IUPAC name of 3-[[1-(3-fluoro-5-methylphenyl)-6-hydroxy-6-methyl-5,7-dihydro-4H-indazol-3-yl]methyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178148515) is 3-[[1-(3-fluoro-5-methylphenyl)-6-hydroxy-6-methyl-5,7-dihydro-4H-indazol-3-yl]methyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

What is the SMILES notation for 3-[[1-(3-fluoro-5-methylphenyl)-6-hydroxy-6-methyl-5,7-dihydro-4H-indazol-3-yl]methyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The canonical SMILES for 3-[[1-(3-fluoro-5-methylphenyl)-6-hydroxy-6-methyl-5,7-dihydro-4H-indazol-3-yl]methyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is [H]/N=C(\c1ccc(C)cc1)N(CCC(F)(F)F)C(=O)NCc1nn(-c2cc(C)cc(F)c2)c2c1CCC(C)(O)C2.

What is the InChIKey of 3-[[1-(3-fluoro-5-methylphenyl)-6-hydroxy-6-methyl-5,7-dihydro-4H-indazol-3-yl]methyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The InChIKey is XUAXWSKRIGUPLW-INKHBPHZSA-N. The full InChI is InChI=1S/C28H31F4N5O2/c1-17-4-6-19(7-5-17)25(33)36(11-10-28(30,31)32)26(38)34-16-23-22-8-9-27(3,39)15-24(22)37(35-23)21-13-18(2)12-20(29)14-21/h4-7,12-14,33,39H,8-11,15-16H2,1-3H3,(H,34,38)/b33-25+.

What are the key properties of 3-[[1-(3-fluoro-5-methylphenyl)-6-hydroxy-6-methyl-5,7-dihydro-4H-indazol-3-yl]methyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

3-[[1-(3-fluoro-5-methylphenyl)-6-hydroxy-6-methyl-5,7-dihydro-4H-indazol-3-yl]methyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 545.58 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(3-fluoro-5-methylphenyl)-6-hydroxy-6-methyl-5,7-dihydro-4H-indazol-3-yl]methyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).