1-[3-[amino-(2,4,5-trifluorophenyl)methylidene]oxepan-4-ylidene]-3-[1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea

C26H36F3N5O3 — CID 91040050

About 1-[3-[amino-(2,4,5-trifluorophenyl)methylidene]oxepan-4-ylidene]-3-[1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea

1-[3-[amino-(2,4,5-trifluorophenyl)methylidene]oxepan-4-ylidene]-3-[1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea (PubChem CID 91040050) has the molecular formula C26H36F3N5O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is 1-[3-[amino-(2,4,5-trifluorophenyl)methylidene]oxepan-4-ylidene]-3-[1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-[amino-(2,4,5-trifluorophenyl)methylidene]oxepan-4-ylidene]-3-[1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
• PubChem CID: 91040050
• Molecular Formula: C26H36F3N5O3
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.28
• IUPAC Name: 1-[3-[amino-(2,4,5-trifluorophenyl)methylidene]oxepan-4-ylidene]-3-[1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
• SMILES: CN(C)C1CCN(C(=O)C(NC(=O)N=C2CCCOCC2=C(N)c2cc(F)c(F)cc2F)C(C)(C)C)C1
• InChI: InChI=1S/C26H36F3N5O3/c1-26(2,3)23(24(35)34-9-8-15(13-34)33(4)5)32-25(36)31-21-7-6-10-37-14-17(21)22(30)16-11-19(28)20(29)12-18(16)27/h11-12,15,23H,6-10,13-14,30H2,1-5H3,(H,32,36)
• InChIKey: LDPLURRKTVZWEX-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 100.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[amino-(2,4,5-trifluorophenyl)methylidene]oxepan-4-ylidene]-3-[1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?

The IUPAC name of 1-[3-[amino-(2,4,5-trifluorophenyl)methylidene]oxepan-4-ylidene]-3-[1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea (CID 91040050) is 1-[3-[amino-(2,4,5-trifluorophenyl)methylidene]oxepan-4-ylidene]-3-[1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea.

What is the SMILES notation for 1-[3-[amino-(2,4,5-trifluorophenyl)methylidene]oxepan-4-ylidene]-3-[1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?

The canonical SMILES for 1-[3-[amino-(2,4,5-trifluorophenyl)methylidene]oxepan-4-ylidene]-3-[1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea is CN(C)C1CCN(C(=O)C(NC(=O)N=C2CCCOCC2=C(N)c2cc(F)c(F)cc2F)C(C)(C)C)C1.

What is the InChIKey of 1-[3-[amino-(2,4,5-trifluorophenyl)methylidene]oxepan-4-ylidene]-3-[1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?

The InChIKey is LDPLURRKTVZWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N5O3/c1-26(2,3)23(24(35)34-9-8-15(13-34)33(4)5)32-25(36)31-21-7-6-10-37-14-17(21)22(30)16-11-19(28)20(29)12-18(16)27/h11-12,15,23H,6-10,13-14,30H2,1-5H3,(H,32,36).

What are the key properties of 1-[3-[amino-(2,4,5-trifluorophenyl)methylidene]oxepan-4-ylidene]-3-[1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?

1-[3-[amino-(2,4,5-trifluorophenyl)methylidene]oxepan-4-ylidene]-3-[1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea has a molecular weight of 523.60 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[amino-(2,4,5-trifluorophenyl)methylidene]oxepan-4-ylidene]-3-[1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 91040050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).