RJFLCXQIPTWBOC-SVBPBHIXSA-N

C₃₀H₄₉F₃N₆ — CID 118735441

About RJFLCXQIPTWBOC-SVBPBHIXSA-N

RJFLCXQIPTWBOC-SVBPBHIXSA-N (PubChem CID 118735441) has the molecular formula C₃₀H₄₉F₃N₆ and a molecular weight of 550.76 g/mol. Its IUPAC name is (5S)-5-[4-[(4S)-4-butyl-3-heptyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine.

Molecular Properties

• Compound Name: RJFLCXQIPTWBOC-SVBPBHIXSA-N
• PubChem CID: 118735441
• Molecular Formula: C₃₀H₄₉F₃N₆
• Molecular Weight: 550.76 g/mol
• Exact Mass: 550.40
• IUPAC Name: (5S)-5-[4-[(4S)-4-butyl-3-heptyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine
• SMILES: [H]/N=C1/N(CCCC[C@H]2CN=C(N)N2CCc2cccc(C(F)(F)F)c2)C[C@H](CCCC)N1CCCCCCC
• InChI: InChI=1S/C30H49F3N6/c1-3-5-7-8-10-19-39-27(15-6-4-2)23-37(29(39)35)18-11-9-16-26-22-36-28(34)38(26)20-17-24-13-12-14-25(21-24)30(31,32)33/h12-14,21,26-27,35H,3-11,15-20,22-23H2,1-2H3,(H2,34,36)/b35-29-/t26-,27-/m0/s1
• InChIKey: RJFLCXQIPTWBOC-NUCVFJARSA-N
• XLogP: 6.50
• TPSA: 71.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.76
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of RJFLCXQIPTWBOC-SVBPBHIXSA-N?

The IUPAC name of RJFLCXQIPTWBOC-SVBPBHIXSA-N (CID 118735441) is (5S)-5-[4-[(4S)-4-butyl-3-heptyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine.

What is the SMILES notation for RJFLCXQIPTWBOC-SVBPBHIXSA-N?

The canonical SMILES for RJFLCXQIPTWBOC-SVBPBHIXSA-N is [H]/N=C1/N(CCCC[C@H]2CN=C(N)N2CCc2cccc(C(F)(F)F)c2)C[C@H](CCCC)N1CCCCCCC.

What is the InChIKey of RJFLCXQIPTWBOC-SVBPBHIXSA-N?

The InChIKey is RJFLCXQIPTWBOC-NUCVFJARSA-N. The full InChI is InChI=1S/C30H49F3N6/c1-3-5-7-8-10-19-39-27(15-6-4-2)23-37(29(39)35)18-11-9-16-26-22-36-28(34)38(26)20-17-24-13-12-14-25(21-24)30(31,32)33/h12-14,21,26-27,35H,3-11,15-20,22-23H2,1-2H3,(H2,34,36)/b35-29-/t26-,27-/m0/s1.

What are the key properties of RJFLCXQIPTWBOC-SVBPBHIXSA-N?

RJFLCXQIPTWBOC-SVBPBHIXSA-N has a molecular weight of 550.76 g/mol, XLogP of 6.50, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for RJFLCXQIPTWBOC-SVBPBHIXSA-N is sourced from PubChem (CID 118735441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118735441 — identifiers, structure, computed properties (public domain)

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