13-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(2-hydroxy-2-methylpropanoyl)-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

C26H28F4N5O3+ — CID 123349572

IUPAC13-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(2-hydroxy-2-methylpropanoyl)-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
SMILESCC(C)c1cc(-c2ccc(C(F)(F)F)c(F)c2)nn2cc3[n+](c12)C1(C)CN(C(=O)C(C)(C)O)CCN1C3=O
InChIInChI=1S/C26H28F4N5O3/c1-14(2)16-11-19(15-6-7-17(18(27)10-15)26(28,29)30)31-34-12-20-22(36)33-9-8-32(23(37)24(3,4)38)13-25(33,5)35(20)21(16)34/h6-7,10-12,14,38H,8-9,13H2,1-5H3/q+1
InChIKeyGTLBJVWJMFZELT-UHFFFAOYSA-N
MW534.53 g/mol
LogP3.31
Rot. Bonds3

About 13-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(2-hydroxy-2-methylpropanoyl)-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

13-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(2-hydroxy-2-methylpropanoyl)-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 (PubChem CID 123349572) has the molecular formula C26H28F4N5O3+ and a molecular weight of 534.53 g/mol. Its IUPAC name is 13-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(2-hydroxy-2-methylpropanoyl)-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.

Molecular Properties

Compound Name13-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(2-hydroxy-2-methylpropanoyl)-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
PubChem CID123349572
Molecular FormulaC26H28F4N5O3+
Molecular Weight534.53 g/mol
Exact Mass534.21
IUPAC Name13-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(2-hydroxy-2-methylpropanoyl)-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
SMILESCC(C)c1cc(-c2ccc(C(F)(F)F)c(F)c2)nn2cc3[n+](c12)C1(C)CN(C(=O)C(C)(C)O)CCN1C3=O
InChIInChI=1S/C26H28F4N5O3/c1-14(2)16-11-19(15-6-7-17(18(27)10-15)26(28,29)30)31-34-12-20-22(36)33-9-8-32(23(37)24(3,4)38)13-25(33,5)35(20)21(16)34/h6-7,10-12,14,38H,8-9,13H2,1-5H3/q+1
InChIKeyGTLBJVWJMFZELT-UHFFFAOYSA-N
XLogP3.31
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(2-hydroxy-2-methylpropanoyl)-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 with MolForge

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Related Compounds

6-[3-(2,2-Difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 122510927
4-(8-(tert-Butyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazin-2-one
CID 117977934
7-(difluoromethyl)-3-[(2-ethyl-1H-imidazol-1-yl)carbonyl]-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 1289753
7-(difluoromethyl)-3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 2945472
1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-[6-[4-(trifluoromethyl)phenyl]pyridin-3-yl]-8H-imidazo[2,1-b]purin-4-one
CID 57402932
(6-Methylimidazo[1,2-b]pyridazin-2-yl)(4-(2-(trifluoromethyl)phenyl) piperidin-1-yl)methanone
CID 81689710
Imidazo[1,2-b]pyridazin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 117606943
(6-Cyclopropylimidazo[1,2-b]pyridazin-2-yl)(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 117607518
(6-(Pyrrolidin-1-yl)imidazo[1,2-b]pyridazin-2-yl)(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl) methanone
CID 117607520
4-[[8-(1,1-Dimethylethyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazin-2-yl]carbonyl]-3,3-dimethyl-1-piperazinecarboxylic acid 1,1-dimethylethyl ester
CID 117977940
Tert-butyl 4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
CID 117978042
(6-Morpholinoimidazo[1,2-b]pyridazin-2-yl)(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 118872295

Frequently Asked Questions

What is the IUPAC name of 13-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(2-hydroxy-2-methylpropanoyl)-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?
The IUPAC name of 13-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(2-hydroxy-2-methylpropanoyl)-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 123349572) is 13-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(2-hydroxy-2-methylpropanoyl)-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.
What is the SMILES notation for 13-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(2-hydroxy-2-methylpropanoyl)-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?
The canonical SMILES for 13-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(2-hydroxy-2-methylpropanoyl)-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 is CC(C)c1cc(-c2ccc(C(F)(F)F)c(F)c2)nn2cc3[n+](c12)C1(C)CN(C(=O)C(C)(C)O)CCN1C3=O.
What is the InChIKey of 13-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(2-hydroxy-2-methylpropanoyl)-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?
The InChIKey is GTLBJVWJMFZELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N5O3/c1-14(2)16-11-19(15-6-7-17(18(27)10-15)26(28,29)30)31-34-12-20-22(36)33-9-8-32(23(37)24(3,4)38)13-25(33,5)35(20)21(16)34/h6-7,10-12,14,38H,8-9,13H2,1-5H3/q+1.
What are the key properties of 13-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(2-hydroxy-2-methylpropanoyl)-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?
13-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(2-hydroxy-2-methylpropanoyl)-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 has a molecular weight of 534.53 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(2-hydroxy-2-methylpropanoyl)-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 is sourced from PubChem (CID 123349572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).