3-[[3-(3-chlorophenyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

C25H23ClF3N5O3 — CID 178148847

About 3-[[3-(3-chlorophenyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

3-[[3-(3-chlorophenyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148847) has the molecular formula C25H23ClF3N5O3 and a molecular weight of 533.94 g/mol. Its IUPAC name is 3-[[3-(3-chlorophenyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

• Compound Name: 3-[[3-(3-chlorophenyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
• PubChem CID: 178148847
• Molecular Formula: C25H23ClF3N5O3
• Molecular Weight: 533.94 g/mol
• Exact Mass: 533.14
• IUPAC Name: 3-[[3-(3-chlorophenyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
• SMILES: [H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NCc1nc(-c2cccc(Cl)c2)n2c1CCC(=O)C2
• InChI: InChI=1S/C25H23ClF3N5O3/c26-17-3-1-2-16(12-17)23-32-20(21-9-8-19(36)14-34(21)23)13-31-24(37)33(11-10-25(27,28)29)22(30)15-4-6-18(35)7-5-15/h1-7,12,30,35H,8-11,13-14H2,(H,31,37)/b30-22+
• InChIKey: FTVLQGHLAQEDIN-JBASAIQMSA-N
• XLogP: 4.91
• TPSA: 111.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.94
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[3-(3-chlorophenyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The IUPAC name of 3-[[3-(3-chlorophenyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178148847) is 3-[[3-(3-chlorophenyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

What is the SMILES notation for 3-[[3-(3-chlorophenyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The canonical SMILES for 3-[[3-(3-chlorophenyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is [H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NCc1nc(-c2cccc(Cl)c2)n2c1CCC(=O)C2.

What is the InChIKey of 3-[[3-(3-chlorophenyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The InChIKey is FTVLQGHLAQEDIN-JBASAIQMSA-N. The full InChI is InChI=1S/C25H23ClF3N5O3/c26-17-3-1-2-16(12-17)23-32-20(21-9-8-19(36)14-34(21)23)13-31-24(37)33(11-10-25(27,28)29)22(30)15-4-6-18(35)7-5-15/h1-7,12,30,35H,8-11,13-14H2,(H,31,37)/b30-22+.

What are the key properties of 3-[[3-(3-chlorophenyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

3-[[3-(3-chlorophenyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 533.94 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(3-chlorophenyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).