4-acetamido-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzamide;2,2,2-trifluoroacetate

C28H31F3N4O5 — CID 87332073

IUPAC4-acetamido-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzamide;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NC(=O)c1ccc(NC(C)=O)cc1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H30N4O3.C2HF3O2/c1-18(31)9-5-3-8-12-23(25-27-17-24(29-25)20-10-6-4-7-11-20)30-26(33)21-13-15-22(16-14-21)28-19(2)32;3-2(4,5)1(6)7/h4,6-7,10-11,13-17,23H,3,5,8-9,12H2,1-2H3,(H,27,29)(H,28,32)(H,30,33);(H,6,7)/t23-;/m0./s1
InChIKeyAWXKNBATSOXAFC-BQAIUKQQSA-N
MW560.57 g/mol
LogP2.56
Rot. Bonds11

About 4-acetamido-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzamide;2,2,2-trifluoroacetate

4-acetamido-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzamide;2,2,2-trifluoroacetate (PubChem CID 87332073) has the molecular formula C28H31F3N4O5 and a molecular weight of 560.57 g/mol. Its IUPAC name is 4-acetamido-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-acetamido-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzamide;2,2,2-trifluoroacetate
PubChem CID87332073
Molecular FormulaC28H31F3N4O5
Molecular Weight560.57 g/mol
Exact Mass560.22
IUPAC Name4-acetamido-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzamide;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NC(=O)c1ccc(NC(C)=O)cc1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H30N4O3.C2HF3O2/c1-18(31)9-5-3-8-12-23(25-27-17-24(29-25)20-10-6-4-7-11-20)30-26(33)21-13-15-22(16-14-21)28-19(2)32;3-2(4,5)1(6)7/h4,6-7,10-11,13-17,23H,3,5,8-9,12H2,1-2H3,(H,27,29)(H,28,32)(H,30,33);(H,6,7)/t23-;/m0./s1
InChIKeyAWXKNBATSOXAFC-BQAIUKQQSA-N
XLogP2.56
TPSA144.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.57
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-acetamido-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzamide;2,2,2-trifluoroacetate?
The IUPAC name of 4-acetamido-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzamide;2,2,2-trifluoroacetate (CID 87332073) is 4-acetamido-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-acetamido-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzamide;2,2,2-trifluoroacetate?
The canonical SMILES for 4-acetamido-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzamide;2,2,2-trifluoroacetate is CC(=O)CCCCC[C@H](NC(=O)c1ccc(NC(C)=O)cc1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-acetamido-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzamide;2,2,2-trifluoroacetate?
The InChIKey is AWXKNBATSOXAFC-BQAIUKQQSA-N. The full InChI is InChI=1S/C26H30N4O3.C2HF3O2/c1-18(31)9-5-3-8-12-23(25-27-17-24(29-25)20-10-6-4-7-11-20)30-26(33)21-13-15-22(16-14-21)28-19(2)32;3-2(4,5)1(6)7/h4,6-7,10-11,13-17,23H,3,5,8-9,12H2,1-2H3,(H,27,29)(H,28,32)(H,30,33);(H,6,7)/t23-;/m0./s1.
What are the key properties of 4-acetamido-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzamide;2,2,2-trifluoroacetate?
4-acetamido-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzamide;2,2,2-trifluoroacetate has a molecular weight of 560.57 g/mol, XLogP of 2.56, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87332073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).