2,2,2-trifluoro-N-[3-[2-[[1-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-6-yl]diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]acetamide

C24H26F9N8O3+ — CID 134327533

IUPAC2,2,2-trifluoro-N-[3-[2-[[1-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-6-yl]diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]acetamide
SMILESCN1CCN(C(=O)C(F)(F)F)c2cc(/N=N/c3n(CCCNC(=O)C(F)(F)F)cc[n+]3CCCNC(=O)C(F)(F)F)ccc21
InChIInChI=1S/C24H25F9N8O3/c1-38-10-13-41(20(44)24(31,32)33)17-14-15(4-5-16(17)38)36-37-21-39(8-2-6-34-18(42)22(25,26)27)11-12-40(21)9-3-7-35-19(43)23(28,29)30/h4-5,11-12,14H,2-3,6-10,13H2,1H3,(H-,34,35,42,43)/p+1
InChIKeyFRXOLIVCSUBHQD-UHFFFAOYSA-O
MW645.51 g/mol
LogP3.67
Rot. Bonds10

About 2,2,2-trifluoro-N-[3-[2-[[1-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-6-yl]diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]acetamide

2,2,2-trifluoro-N-[3-[2-[[1-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-6-yl]diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]acetamide (PubChem CID 134327533) has the molecular formula C24H26F9N8O3+ and a molecular weight of 645.51 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[2-[[1-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-6-yl]diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-[2-[[1-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-6-yl]diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]acetamide
PubChem CID134327533
Molecular FormulaC24H26F9N8O3+
Molecular Weight645.51 g/mol
Exact Mass645.20
IUPAC Name2,2,2-trifluoro-N-[3-[2-[[1-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-6-yl]diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]acetamide
SMILESCN1CCN(C(=O)C(F)(F)F)c2cc(/N=N/c3n(CCCNC(=O)C(F)(F)F)cc[n+]3CCCNC(=O)C(F)(F)F)ccc21
InChIInChI=1S/C24H25F9N8O3/c1-38-10-13-41(20(44)24(31,32)33)17-14-15(4-5-16(17)38)36-37-21-39(8-2-6-34-18(42)22(25,26)27)11-12-40(21)9-3-7-35-19(43)23(28,29)30/h4-5,11-12,14H,2-3,6-10,13H2,1H3,(H-,34,35,42,43)/p+1
InChIKeyFRXOLIVCSUBHQD-UHFFFAOYSA-O
XLogP3.67
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.51
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[2-[[1-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-6-yl]diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-[2-[[1-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-6-yl]diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]acetamide (CID 134327533) is 2,2,2-trifluoro-N-[3-[2-[[1-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-6-yl]diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-[2-[[1-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-6-yl]diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-[2-[[1-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-6-yl]diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]acetamide is CN1CCN(C(=O)C(F)(F)F)c2cc(/N=N/c3n(CCCNC(=O)C(F)(F)F)cc[n+]3CCCNC(=O)C(F)(F)F)ccc21.
What is the InChIKey of 2,2,2-trifluoro-N-[3-[2-[[1-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-6-yl]diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]acetamide?
The InChIKey is FRXOLIVCSUBHQD-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25F9N8O3/c1-38-10-13-41(20(44)24(31,32)33)17-14-15(4-5-16(17)38)36-37-21-39(8-2-6-34-18(42)22(25,26)27)11-12-40(21)9-3-7-35-19(43)23(28,29)30/h4-5,11-12,14H,2-3,6-10,13H2,1H3,(H-,34,35,42,43)/p+1.
What are the key properties of 2,2,2-trifluoro-N-[3-[2-[[1-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-6-yl]diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]acetamide?
2,2,2-trifluoro-N-[3-[2-[[1-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-6-yl]diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]acetamide has a molecular weight of 645.51 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-[2-[[1-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-6-yl]diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]acetamide is sourced from PubChem (CID 134327533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).