N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid

C28H30F3N3O6 — CID 171928544

IUPACN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)CCCCC[C@H](NC(=O)c1ccc2c(c1)OCCO2)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29N3O4.C2HF3O2/c1-18(30)8-4-2-7-11-21(25-27-17-22(28-25)19-9-5-3-6-10-19)29-26(31)20-12-13-23-24(16-20)33-15-14-32-23;3-2(4,5)1(6)7/h3,5-6,9-10,12-13,16-17,21H,2,4,7-8,11,14-15H2,1H3,(H,27,28)(H,29,31);(H,6,7)/t21-;/m0./s1
InChIKeyKBSNETLNXFSHLQ-BOXHHOBZSA-N
MW561.56 g/mol
LogP5.49
Rot. Bonds10

About N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171928544) has the molecular formula C28H30F3N3O6 and a molecular weight of 561.56 g/mol. Its IUPAC name is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171928544
Molecular FormulaC28H30F3N3O6
Molecular Weight561.56 g/mol
Exact Mass561.21
IUPAC NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)CCCCC[C@H](NC(=O)c1ccc2c(c1)OCCO2)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29N3O4.C2HF3O2/c1-18(30)8-4-2-7-11-21(25-27-17-22(28-25)19-9-5-3-6-10-19)29-26(31)20-12-13-23-24(16-20)33-15-14-32-23;3-2(4,5)1(6)7/h3,5-6,9-10,12-13,16-17,21H,2,4,7-8,11,14-15H2,1H3,(H,27,28)(H,29,31);(H,6,7)/t21-;/m0./s1
InChIKeyKBSNETLNXFSHLQ-BOXHHOBZSA-N
XLogP5.49
TPSA130.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.56
LogP ≤ 55.49
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 N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid (CID 171928544) is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid is CC(=O)CCCCC[C@H](NC(=O)c1ccc2c(c1)OCCO2)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KBSNETLNXFSHLQ-BOXHHOBZSA-N. The full InChI is InChI=1S/C26H29N3O4.C2HF3O2/c1-18(30)8-4-2-7-11-21(25-27-17-22(28-25)19-9-5-3-6-10-19)29-26(31)20-12-13-23-24(16-20)33-15-14-32-23;3-2(4,5)1(6)7/h3,5-6,9-10,12-13,16-17,21H,2,4,7-8,11,14-15H2,1H3,(H,27,28)(H,29,31);(H,6,7)/t21-;/m0./s1.
What are the key properties of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid?
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 561.56 g/mol, XLogP of 5.49, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171928544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).