2-methyl-15-propan-2-yl-4-(pyrimidine-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

C27H25F3N7O2+ — CID 123802260

About 2-methyl-15-propan-2-yl-4-(pyrimidine-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-(pyrimidine-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 123802260) has the molecular formula C27H25F3N7O2+ and a molecular weight of 536.54 g/mol. Its IUPAC name is 2-methyl-15-propan-2-yl-4-(pyrimidine-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 Name: 2-methyl-15-propan-2-yl-4-(pyrimidine-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: 123802260
• Molecular Formula: C27H25F3N7O2+
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.20
• IUPAC Name: 2-methyl-15-propan-2-yl-4-(pyrimidine-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
• SMILES: CC(C)c1cc(-c2ccc(C(F)(F)F)cc2)nn2cc3[n+](c12)C1(C)CN(C(=O)c2ncccn2)CCN1C3=O
• InChI: InChI=1S/C27H25F3N7O2/c1-16(2)19-13-20(17-5-7-18(8-6-17)27(28,29)30)33-36-14-21-24(38)35-12-11-34(15-26(35,3)37(21)23(19)36)25(39)22-31-9-4-10-32-22/h4-10,13-14,16H,11-12,15H2,1-3H3/q+1
• InChIKey: LGUZCSSUPUPRTL-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 87.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-15-propan-2-yl-4-(pyrimidine-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-(pyrimidine-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 123802260) is 2-methyl-15-propan-2-yl-4-(pyrimidine-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-(pyrimidine-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-(pyrimidine-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)c2ncccn2)CCN1C3=O.

What is the InChIKey of 2-methyl-15-propan-2-yl-4-(pyrimidine-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 LGUZCSSUPUPRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N7O2/c1-16(2)19-13-20(17-5-7-18(8-6-17)27(28,29)30)33-36-14-21-24(38)35-12-11-34(15-26(35,3)37(21)23(19)36)25(39)22-31-9-4-10-32-22/h4-10,13-14,16H,11-12,15H2,1-3H3/q+1.

What are the key properties of 2-methyl-15-propan-2-yl-4-(pyrimidine-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-(pyrimidine-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 536.54 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-15-propan-2-yl-4-(pyrimidine-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 123802260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).