4-[[2-[2,6-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile

C33H22F6N4O4 — CID 10312494

About 4-[[2-[2,6-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile

4-[[2-[2,6-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile (PubChem CID 10312494) has the molecular formula C33H22F6N4O4 and a molecular weight of 652.55 g/mol. Its IUPAC name is 4-[[2-[2,6-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[2-[2,6-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile
• PubChem CID: 10312494
• Molecular Formula: C33H22F6N4O4
• Molecular Weight: 652.55 g/mol
• Exact Mass: 652.15
• IUPAC Name: 4-[[2-[2,6-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile
• SMILES: N#Cc1ccc(CC23CCCN2C(=O)N(c2cc(-c4ccc(OC(F)(F)F)cc4)nc(-c4ccc(OC(F)(F)F)cc4)c2)C3=O)cc1
• InChI: InChI=1S/C33H22F6N4O4/c34-32(35,36)46-25-10-6-22(7-11-25)27-16-24(17-28(41-27)23-8-12-26(13-9-23)47-33(37,38)39)43-29(44)31(14-1-15-42(31)30(43)45)18-20-2-4-21(19-40)5-3-20/h2-13,16-17H,1,14-15,18H2
• InChIKey: DUEZISOJAUIHTG-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 95.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.55
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2,6-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile?

The IUPAC name of 4-[[2-[2,6-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile (CID 10312494) is 4-[[2-[2,6-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[2-[2,6-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[2-[2,6-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile is N#Cc1ccc(CC23CCCN2C(=O)N(c2cc(-c4ccc(OC(F)(F)F)cc4)nc(-c4ccc(OC(F)(F)F)cc4)c2)C3=O)cc1.

What is the InChIKey of 4-[[2-[2,6-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile?

The InChIKey is DUEZISOJAUIHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F6N4O4/c34-32(35,36)46-25-10-6-22(7-11-25)27-16-24(17-28(41-27)23-8-12-26(13-9-23)47-33(37,38)39)43-29(44)31(14-1-15-42(31)30(43)45)18-20-2-4-21(19-40)5-3-20/h2-13,16-17H,1,14-15,18H2.

What are the key properties of 4-[[2-[2,6-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile?

4-[[2-[2,6-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile has a molecular weight of 652.55 g/mol, XLogP of 7.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2,6-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile is sourced from PubChem (CID 10312494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).