N-[(5Z)-5,6-dioxido-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium-8-yl]-2,2,2-trifluoroacetamide

C18H12F6N4O4 — CID 135440164

IUPACN-[(5Z)-5,6-dioxido-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium-8-yl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ccc2c(c1)/[N+]([O-])=[N+](/[O-])c1cc(NC(=O)C(F)(F)F)ccc1CC2)C(F)(F)F
InChIInChI=1S/C18H12F6N4O4/c19-17(20,21)15(29)25-11-5-3-9-1-2-10-4-6-12(26-16(30)18(22,23)24)8-14(10)28(32)27(31)13(9)7-11/h3-8H,1-2H2,(H,25,29)(H,26,30)/b28-27-
InChIKeyDMCRFPKKKUSFPM-DQSJHHFOSA-N
MW462.31 g/mol
LogP4.22
Rot. Bonds2

About N-[(5Z)-5,6-dioxido-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium-8-yl]-2,2,2-trifluoroacetamide

N-[(5Z)-5,6-dioxido-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium-8-yl]-2,2,2-trifluoroacetamide (PubChem CID 135440164) has the molecular formula C18H12F6N4O4 and a molecular weight of 462.31 g/mol. Its IUPAC name is N-[(5Z)-5,6-dioxido-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium-8-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(5Z)-5,6-dioxido-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium-8-yl]-2,2,2-trifluoroacetamide
PubChem CID135440164
Molecular FormulaC18H12F6N4O4
Molecular Weight462.31 g/mol
Exact Mass462.08
IUPAC NameN-[(5Z)-5,6-dioxido-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium-8-yl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ccc2c(c1)/[N+]([O-])=[N+](/[O-])c1cc(NC(=O)C(F)(F)F)ccc1CC2)C(F)(F)F
InChIInChI=1S/C18H12F6N4O4/c19-17(20,21)15(29)25-11-5-3-9-1-2-10-4-6-12(26-16(30)18(22,23)24)8-14(10)28(32)27(31)13(9)7-11/h3-8H,1-2H2,(H,25,29)(H,26,30)/b28-27-
InChIKeyDMCRFPKKKUSFPM-DQSJHHFOSA-N
XLogP4.22
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.31
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[(5Z)-5,6-dioxido-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium-8-yl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

N-[5,6-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-8-yl]-2,2,2-trifluoroacetamide
CID 162580149
2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetamide
CID 5013683
4-[(2,2,2-trifluoroacetyl)amino]phenolate
CID 171407160
N-[3,4-bis(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
CID 19958570
2,2,2-trifluoro-N-(1-methyl-2,3-dihydroindol-6-yl)acetamide
CID 153408429
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide
CID 10565105
2,2,2-trifluoro-N-[3-methoxy-4-(trifluoromethyl)phenyl]acetamide
CID 131964350
[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid
CID 18543052
N-(1-cyclohexyl-2,3-dihydroindol-6-yl)-2,2,2-trifluoroacetamide
CID 142743429
2,2,2-trifluoro-N-pyridin-4-ylacetamide
CID 4095205
N-(3-acetamidophenyl)-2,2,2-trifluoroacetamide
CID 895724
2,2,2-trifluoro-N-[4-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]phenyl]acetamide
CID 3688505

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5,6-dioxido-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium-8-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(5Z)-5,6-dioxido-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium-8-yl]-2,2,2-trifluoroacetamide (CID 135440164) is N-[(5Z)-5,6-dioxido-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium-8-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(5Z)-5,6-dioxido-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium-8-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(5Z)-5,6-dioxido-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium-8-yl]-2,2,2-trifluoroacetamide is O=C(Nc1ccc2c(c1)/[N+]([O-])=[N+](/[O-])c1cc(NC(=O)C(F)(F)F)ccc1CC2)C(F)(F)F.
What is the InChIKey of N-[(5Z)-5,6-dioxido-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium-8-yl]-2,2,2-trifluoroacetamide?
The InChIKey is DMCRFPKKKUSFPM-DQSJHHFOSA-N. The full InChI is InChI=1S/C18H12F6N4O4/c19-17(20,21)15(29)25-11-5-3-9-1-2-10-4-6-12(26-16(30)18(22,23)24)8-14(10)28(32)27(31)13(9)7-11/h3-8H,1-2H2,(H,25,29)(H,26,30)/b28-27-.
What are the key properties of N-[(5Z)-5,6-dioxido-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium-8-yl]-2,2,2-trifluoroacetamide?
N-[(5Z)-5,6-dioxido-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium-8-yl]-2,2,2-trifluoroacetamide has a molecular weight of 462.31 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5,6-dioxido-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium-8-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 135440164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).