4-bromobenzamide;4-[5-[(3-methylbutylamino)methyl]thiophen-2-yl]benzamide;2,2,2-trifluoroacetic acid

C26H29BrF3N3O4S — CID 67159974

IUPAC4-bromobenzamide;4-[5-[(3-methylbutylamino)methyl]thiophen-2-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCNCc1ccc(-c2ccc(C(N)=O)cc2)s1.NC(=O)c1ccc(Br)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N2OS.C7H6BrNO.C2HF3O2/c1-12(2)9-10-19-11-15-7-8-16(21-15)13-3-5-14(6-4-13)17(18)20;8-6-3-1-5(2-4-6)7(9)10;3-2(4,5)1(6)7/h3-8,12,19H,9-11H2,1-2H3,(H2,18,20);1-4H,(H2,9,10);(H,6,7)
InChIKeyAESRZSQLGTZAAY-UHFFFAOYSA-N
MW616.50 g/mol
LogP5.83
Rot. Bonds8

About 4-bromobenzamide;4-[5-[(3-methylbutylamino)methyl]thiophen-2-yl]benzamide;2,2,2-trifluoroacetic acid

4-bromobenzamide;4-[5-[(3-methylbutylamino)methyl]thiophen-2-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 67159974) has the molecular formula C26H29BrF3N3O4S and a molecular weight of 616.50 g/mol. Its IUPAC name is 4-bromobenzamide;4-[5-[(3-methylbutylamino)methyl]thiophen-2-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-bromobenzamide;4-[5-[(3-methylbutylamino)methyl]thiophen-2-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID67159974
Molecular FormulaC26H29BrF3N3O4S
Molecular Weight616.50 g/mol
Exact Mass615.10
IUPAC Name4-bromobenzamide;4-[5-[(3-methylbutylamino)methyl]thiophen-2-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCNCc1ccc(-c2ccc(C(N)=O)cc2)s1.NC(=O)c1ccc(Br)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N2OS.C7H6BrNO.C2HF3O2/c1-12(2)9-10-19-11-15-7-8-16(21-15)13-3-5-14(6-4-13)17(18)20;8-6-3-1-5(2-4-6)7(9)10;3-2(4,5)1(6)7/h3-8,12,19H,9-11H2,1-2H3,(H2,18,20);1-4H,(H2,9,10);(H,6,7)
InChIKeyAESRZSQLGTZAAY-UHFFFAOYSA-N
XLogP5.83
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.50
LogP ≤ 55.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromobenzamide;4-[5-[(3-methylbutylamino)methyl]thiophen-2-yl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-bromobenzamide;4-[5-[(3-methylbutylamino)methyl]thiophen-2-yl]benzamide;2,2,2-trifluoroacetic acid (CID 67159974) is 4-bromobenzamide;4-[5-[(3-methylbutylamino)methyl]thiophen-2-yl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-bromobenzamide;4-[5-[(3-methylbutylamino)methyl]thiophen-2-yl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-bromobenzamide;4-[5-[(3-methylbutylamino)methyl]thiophen-2-yl]benzamide;2,2,2-trifluoroacetic acid is CC(C)CCNCc1ccc(-c2ccc(C(N)=O)cc2)s1.NC(=O)c1ccc(Br)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-bromobenzamide;4-[5-[(3-methylbutylamino)methyl]thiophen-2-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is AESRZSQLGTZAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS.C7H6BrNO.C2HF3O2/c1-12(2)9-10-19-11-15-7-8-16(21-15)13-3-5-14(6-4-13)17(18)20;8-6-3-1-5(2-4-6)7(9)10;3-2(4,5)1(6)7/h3-8,12,19H,9-11H2,1-2H3,(H2,18,20);1-4H,(H2,9,10);(H,6,7).
What are the key properties of 4-bromobenzamide;4-[5-[(3-methylbutylamino)methyl]thiophen-2-yl]benzamide;2,2,2-trifluoroacetic acid?
4-bromobenzamide;4-[5-[(3-methylbutylamino)methyl]thiophen-2-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 616.50 g/mol, XLogP of 5.83, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzamide;4-[5-[(3-methylbutylamino)methyl]thiophen-2-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67159974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).