2-methyl-15-propan-2-yl-4-(pyridine-2-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one

C28H26F3N6O2+ — CID 123480645

IUPAC2-methyl-15-propan-2-yl-4-(pyridine-2-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one
SMILESCC(C)c1cc(-c2ccc(C(F)(F)F)cc2)nn2cc3[n+](c12)C1(C)CN(C(=O)c2ccccn2)CCN1C3=O
InChIInChI=1S/C28H26F3N6O2/c1-17(2)20-14-22(18-7-9-19(10-8-18)28(29,30)31)33-36-15-23-26(39)35-13-12-34(16-27(35,3)37(23)24(20)36)25(38)21-6-4-5-11-32-21/h4-11,14-15,17H,12-13,16H2,1-3H3/q+1
InChIKeyZPSVTZLBMGLLCB-UHFFFAOYSA-N
MW535.55 g/mol
LogP4.11
Rot. Bonds3

About 2-methyl-15-propan-2-yl-4-(pyridine-2-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one

2-methyl-15-propan-2-yl-4-(pyridine-2-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one (PubChem CID 123480645) has the molecular formula C28H26F3N6O2+ and a molecular weight of 535.55 g/mol. Its IUPAC name is 2-methyl-15-propan-2-yl-4-(pyridine-2-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one.

Molecular Properties

Compound Name2-methyl-15-propan-2-yl-4-(pyridine-2-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one
PubChem CID123480645
Molecular FormulaC28H26F3N6O2+
Molecular Weight535.55 g/mol
Exact Mass535.21
IUPAC Name2-methyl-15-propan-2-yl-4-(pyridine-2-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one
SMILESCC(C)c1cc(-c2ccc(C(F)(F)F)cc2)nn2cc3[n+](c12)C1(C)CN(C(=O)c2ccccn2)CCN1C3=O
InChIInChI=1S/C28H26F3N6O2/c1-17(2)20-14-22(18-7-9-19(10-8-18)28(29,30)31)33-36-15-23-26(39)35-13-12-34(16-27(35,3)37(23)24(20)36)25(38)21-6-4-5-11-32-21/h4-11,14-15,17H,12-13,16H2,1-3H3/q+1
InChIKeyZPSVTZLBMGLLCB-UHFFFAOYSA-N
XLogP4.11
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-15-propan-2-yl-4-(pyridine-2-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one with MolForge

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Related Compounds

13-(4-fluoro-3-methylphenyl)-2-methyl-15-propan-2-yl-4-(pyrimidine-2-carbonyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one
CID 123660111
4-(3-ethylpyridine-4-carbonyl)-13-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-15-propan-2-yl-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one
CID 123183009
15-tert-butyl-13-(4-chloro-3-fluorophenyl)-2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one
CID 123919400
[3,3-dimethyl-1-(5-methyl-1,3,4-oxadiazole-2-carbonyl)azocan-4-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone
CID 123315636
1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 13370512
[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 56764803
4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbaldehyde
CID 144817343
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9431923
2-(2-propan-2-ylphenoxy)-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]propan-1-one
CID 108535794
2,2-dimethyl-4-(pyridine-2-carbonyl)piperazine-1-carbaldehyde
CID 144817196
(4-pyridin-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950861
2-tert-butyl-5-[4-(pyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545916

Frequently Asked Questions

What is the IUPAC name of 2-methyl-15-propan-2-yl-4-(pyridine-2-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one?
The IUPAC name of 2-methyl-15-propan-2-yl-4-(pyridine-2-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one (CID 123480645) is 2-methyl-15-propan-2-yl-4-(pyridine-2-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one.
What is the SMILES notation for 2-methyl-15-propan-2-yl-4-(pyridine-2-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one?
The canonical SMILES for 2-methyl-15-propan-2-yl-4-(pyridine-2-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one is CC(C)c1cc(-c2ccc(C(F)(F)F)cc2)nn2cc3[n+](c12)C1(C)CN(C(=O)c2ccccn2)CCN1C3=O.
What is the InChIKey of 2-methyl-15-propan-2-yl-4-(pyridine-2-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one?
The InChIKey is ZPSVTZLBMGLLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N6O2/c1-17(2)20-14-22(18-7-9-19(10-8-18)28(29,30)31)33-36-15-23-26(39)35-13-12-34(16-27(35,3)37(23)24(20)36)25(38)21-6-4-5-11-32-21/h4-11,14-15,17H,12-13,16H2,1-3H3/q+1.
What are the key properties of 2-methyl-15-propan-2-yl-4-(pyridine-2-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one?
2-methyl-15-propan-2-yl-4-(pyridine-2-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one has a molecular weight of 535.55 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-15-propan-2-yl-4-(pyridine-2-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one is sourced from PubChem (CID 123480645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).