1-benzyl-3-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]urea;2,2,2-trifluoroacetate

C30H34F3N3O4 — CID 67269120

IUPAC1-benzyl-3-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]urea;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCC[C@H](NC(=O)NCc1ccccc1)c1cc(-c2ccccc2)cc[nH+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H33N3O2.C2HF3O2/c1-2-25(32)16-10-5-11-17-26(31-28(33)30-21-22-12-6-3-7-13-22)27-20-24(18-19-29-27)23-14-8-4-9-15-23;3-2(4,5)1(6)7/h3-4,6-9,12-15,18-20,26H,2,5,10-11,16-17,21H2,1H3,(H2,30,31,33);(H,6,7)/t26-;/m0./s1
InChIKeySQLLJJLIVGDEBR-SNYZSRNZSA-N
MW557.61 g/mol
LogP4.94
Rot. Bonds12

About 1-benzyl-3-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]urea;2,2,2-trifluoroacetate

1-benzyl-3-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]urea;2,2,2-trifluoroacetate (PubChem CID 67269120) has the molecular formula C30H34F3N3O4 and a molecular weight of 557.61 g/mol. Its IUPAC name is 1-benzyl-3-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]urea;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-benzyl-3-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]urea;2,2,2-trifluoroacetate
PubChem CID67269120
Molecular FormulaC30H34F3N3O4
Molecular Weight557.61 g/mol
Exact Mass557.25
IUPAC Name1-benzyl-3-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]urea;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCC[C@H](NC(=O)NCc1ccccc1)c1cc(-c2ccccc2)cc[nH+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H33N3O2.C2HF3O2/c1-2-25(32)16-10-5-11-17-26(31-28(33)30-21-22-12-6-3-7-13-22)27-20-24(18-19-29-27)23-14-8-4-9-15-23;3-2(4,5)1(6)7/h3-4,6-9,12-15,18-20,26H,2,5,10-11,16-17,21H2,1H3,(H2,30,31,33);(H,6,7)/t26-;/m0./s1
InChIKeySQLLJJLIVGDEBR-SNYZSRNZSA-N
XLogP4.94
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.61
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]urea;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]urea;2,2,2-trifluoroacetate?
The IUPAC name of 1-benzyl-3-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]urea;2,2,2-trifluoroacetate (CID 67269120) is 1-benzyl-3-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]urea;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-benzyl-3-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]urea;2,2,2-trifluoroacetate?
The canonical SMILES for 1-benzyl-3-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]urea;2,2,2-trifluoroacetate is CCC(=O)CCCCC[C@H](NC(=O)NCc1ccccc1)c1cc(-c2ccccc2)cc[nH+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-benzyl-3-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]urea;2,2,2-trifluoroacetate?
The InChIKey is SQLLJJLIVGDEBR-SNYZSRNZSA-N. The full InChI is InChI=1S/C28H33N3O2.C2HF3O2/c1-2-25(32)16-10-5-11-17-26(31-28(33)30-21-22-12-6-3-7-13-22)27-20-24(18-19-29-27)23-14-8-4-9-15-23;3-2(4,5)1(6)7/h3-4,6-9,12-15,18-20,26H,2,5,10-11,16-17,21H2,1H3,(H2,30,31,33);(H,6,7)/t26-;/m0./s1.
What are the key properties of 1-benzyl-3-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]urea;2,2,2-trifluoroacetate?
1-benzyl-3-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]urea;2,2,2-trifluoroacetate has a molecular weight of 557.61 g/mol, XLogP of 4.94, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]urea;2,2,2-trifluoroacetate is sourced from PubChem (CID 67269120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).