GJBHMDHRKGITMA-NGANZDCNSA-N

C₂₈H₃₂F₃N₅O₂ — CID 118224069

About GJBHMDHRKGITMA-NGANZDCNSA-N

GJBHMDHRKGITMA-NGANZDCNSA-N (PubChem CID 118224069) has the molecular formula C₂₈H₃₂F₃N₅O₂ and a molecular weight of 527.59 g/mol. Its IUPAC name is N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: GJBHMDHRKGITMA-NGANZDCNSA-N
• PubChem CID: 118224069
• Molecular Formula: C₂₈H₃₂F₃N₅O₂
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.25
• IUPAC Name: N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1cccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)n([C@@H]3CCCCN(C(=O)/C=C/CN(C)C)C3)c12
• InChI: InChI=1S/C28H32F3N5O2/c1-19-9-6-13-23-25(19)36(22-12-4-5-16-35(18-22)24(37)14-8-15-34(2)3)27(32-23)33-26(38)20-10-7-11-21(17-20)28(29,30)31/h6-11,13-14,17,22H,4-5,12,15-16,18H2,1-3H3,(H,32,33,38)/b14-8+/t22-/m1/s1
• InChIKey: GJBHMDHRKGITMA-NGANZDCNSA-N
• XLogP: 5.29
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of GJBHMDHRKGITMA-NGANZDCNSA-N?

The IUPAC name of GJBHMDHRKGITMA-NGANZDCNSA-N (CID 118224069) is N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for GJBHMDHRKGITMA-NGANZDCNSA-N?

The canonical SMILES for GJBHMDHRKGITMA-NGANZDCNSA-N is Cc1cccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)n([C@@H]3CCCCN(C(=O)/C=C/CN(C)C)C3)c12.

What is the InChIKey of GJBHMDHRKGITMA-NGANZDCNSA-N?

The InChIKey is GJBHMDHRKGITMA-NGANZDCNSA-N. The full InChI is InChI=1S/C28H32F3N5O2/c1-19-9-6-13-23-25(19)36(22-12-4-5-16-35(18-22)24(37)14-8-15-34(2)3)27(32-23)33-26(38)20-10-7-11-21(17-20)28(29,30)31/h6-11,13-14,17,22H,4-5,12,15-16,18H2,1-3H3,(H,32,33,38)/b14-8+/t22-/m1/s1.

What are the key properties of GJBHMDHRKGITMA-NGANZDCNSA-N?

GJBHMDHRKGITMA-NGANZDCNSA-N has a molecular weight of 527.59 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for GJBHMDHRKGITMA-NGANZDCNSA-N is sourced from PubChem (CID 118224069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118224069 — identifiers, structure, computed properties (public domain)

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