1-[(5S,8aS)-5-benzyl-3,6-dioxo-7-[(3,4,5-trifluorophenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea

C29H28F3N5O3 — CID 71132337

About 1-[(5S,8aS)-5-benzyl-3,6-dioxo-7-[(3,4,5-trifluorophenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea

1-[(5S,8aS)-5-benzyl-3,6-dioxo-7-[(3,4,5-trifluorophenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea (PubChem CID 71132337) has the molecular formula C29H28F3N5O3 and a molecular weight of 551.57 g/mol. Its IUPAC name is 1-[(5S,8aS)-5-benzyl-3,6-dioxo-7-[(3,4,5-trifluorophenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea.

Molecular Properties

• Compound Name: 1-[(5S,8aS)-5-benzyl-3,6-dioxo-7-[(3,4,5-trifluorophenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
• PubChem CID: 71132337
• Molecular Formula: C29H28F3N5O3
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.21
• IUPAC Name: 1-[(5S,8aS)-5-benzyl-3,6-dioxo-7-[(3,4,5-trifluorophenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
• SMILES: CN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](Cc3ccccc3)C(=O)N(Cc3cc(F)c(F)c(F)c3)C[C@@H]21
• InChI: InChI=1S/C29H28F3N5O3/c1-34(29(40)33-15-20-10-6-3-7-11-20)36-18-26(38)37-24(14-19-8-4-2-5-9-19)28(39)35(17-25(36)37)16-21-12-22(30)27(32)23(31)13-21/h2-13,24-25H,14-18H2,1H3,(H,33,40)/t24-,25+/m0/s1
• InChIKey: TTYMMJNTNJMZKV-LOSJGSFVSA-N
• XLogP: 3.28
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-5-benzyl-3,6-dioxo-7-[(3,4,5-trifluorophenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea?

The IUPAC name of 1-[(5S,8aS)-5-benzyl-3,6-dioxo-7-[(3,4,5-trifluorophenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea (CID 71132337) is 1-[(5S,8aS)-5-benzyl-3,6-dioxo-7-[(3,4,5-trifluorophenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea.

What is the SMILES notation for 1-[(5S,8aS)-5-benzyl-3,6-dioxo-7-[(3,4,5-trifluorophenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea?

The canonical SMILES for 1-[(5S,8aS)-5-benzyl-3,6-dioxo-7-[(3,4,5-trifluorophenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea is CN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](Cc3ccccc3)C(=O)N(Cc3cc(F)c(F)c(F)c3)C[C@@H]21.

What is the InChIKey of 1-[(5S,8aS)-5-benzyl-3,6-dioxo-7-[(3,4,5-trifluorophenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea?

The InChIKey is TTYMMJNTNJMZKV-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H28F3N5O3/c1-34(29(40)33-15-20-10-6-3-7-11-20)36-18-26(38)37-24(14-19-8-4-2-5-9-19)28(39)35(17-25(36)37)16-21-12-22(30)27(32)23(31)13-21/h2-13,24-25H,14-18H2,1H3,(H,33,40)/t24-,25+/m0/s1.

What are the key properties of 1-[(5S,8aS)-5-benzyl-3,6-dioxo-7-[(3,4,5-trifluorophenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea?

1-[(5S,8aS)-5-benzyl-3,6-dioxo-7-[(3,4,5-trifluorophenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea has a molecular weight of 551.57 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,8aS)-5-benzyl-3,6-dioxo-7-[(3,4,5-trifluorophenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea is sourced from PubChem (CID 71132337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).