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

C28H31ClF3N5O2 — CID 178149051

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

3-[[3-(3-chlorophenyl)-6-hydroxy-6-methyl-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178149051) has the molecular formula C28H31ClF3N5O2 and a molecular weight of 562.04 g/mol. Its IUPAC name is 3-[[3-(3-chlorophenyl)-6-hydroxy-6-methyl-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

• Compound Name: 3-[[3-(3-chlorophenyl)-6-hydroxy-6-methyl-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
• PubChem CID: 178149051
• Molecular Formula: C28H31ClF3N5O2
• Molecular Weight: 562.04 g/mol
• Exact Mass: 561.21
• IUPAC Name: 3-[[3-(3-chlorophenyl)-6-hydroxy-6-methyl-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
• SMILES: [H]/N=C(\c1ccc(CC)cc1)N(CCC(F)(F)F)C(=O)NCc1nc(-c2cccc(Cl)c2)n2c1CCC(C)(O)C2
• InChI: InChI=1S/C28H31ClF3N5O2/c1-3-18-7-9-19(10-8-18)24(33)36(14-13-28(30,31)32)26(38)34-16-22-23-11-12-27(2,39)17-37(23)25(35-22)20-5-4-6-21(29)15-20/h4-10,15,33,39H,3,11-14,16-17H2,1-2H3,(H,34,38)/b33-24+
• InChIKey: ZEWRFMAPDVAHCJ-IWBSIUBASA-N
• XLogP: 5.95
• TPSA: 94.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.04
LogP ≤ 5	5.95
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-[[3-(3-chlorophenyl)-6-hydroxy-6-methyl-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The IUPAC name of 3-[[3-(3-chlorophenyl)-6-hydroxy-6-methyl-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178149051) is 3-[[3-(3-chlorophenyl)-6-hydroxy-6-methyl-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

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

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

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

The InChIKey is ZEWRFMAPDVAHCJ-IWBSIUBASA-N. The full InChI is InChI=1S/C28H31ClF3N5O2/c1-3-18-7-9-19(10-8-18)24(33)36(14-13-28(30,31)32)26(38)34-16-22-23-11-12-27(2,39)17-37(23)25(35-22)20-5-4-6-21(29)15-20/h4-10,15,33,39H,3,11-14,16-17H2,1-2H3,(H,34,38)/b33-24+.

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

3-[[3-(3-chlorophenyl)-6-hydroxy-6-methyl-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 562.04 g/mol, XLogP of 5.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(3-chlorophenyl)-6-hydroxy-6-methyl-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178149051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).