4-(3,5-dihydroxy-1,7-dimethyl-9-oxido-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile

C21H22F3N3O4 — CID 91508150

About 4-(3,5-dihydroxy-1,7-dimethyl-9-oxido-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile

4-(3,5-dihydroxy-1,7-dimethyl-9-oxido-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 91508150) has the molecular formula C21H22F3N3O4 and a molecular weight of 437.42 g/mol. Its IUPAC name is 4-(3,5-dihydroxy-1,7-dimethyl-9-oxido-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-(3,5-dihydroxy-1,7-dimethyl-9-oxido-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile
• PubChem CID: 91508150
• Molecular Formula: C21H22F3N3O4
• Molecular Weight: 437.42 g/mol
• Exact Mass: 437.16
• IUPAC Name: 4-(3,5-dihydroxy-1,7-dimethyl-9-oxido-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile
• SMILES: CC(C)[N+]1([O-])CC2(C)OC(C)(C1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
• InChI: InChI=1S/C21H22F3N3O4/c1-11(2)27(30)9-19(3)15-16(20(4,10-27)31-19)18(29)26(17(15)28)13-6-5-12(8-25)14(7-13)21(22,23)24/h5-7,11,28-29H,9-10H2,1-4H3
• InChIKey: XVQMJRMGECEYLI-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 101.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.42
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dihydroxy-1,7-dimethyl-9-oxido-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-(3,5-dihydroxy-1,7-dimethyl-9-oxido-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile (CID 91508150) is 4-(3,5-dihydroxy-1,7-dimethyl-9-oxido-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-(3,5-dihydroxy-1,7-dimethyl-9-oxido-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-(3,5-dihydroxy-1,7-dimethyl-9-oxido-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile is CC(C)[N+]1([O-])CC2(C)OC(C)(C1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.

What is the InChIKey of 4-(3,5-dihydroxy-1,7-dimethyl-9-oxido-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile?

The InChIKey is XVQMJRMGECEYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O4/c1-11(2)27(30)9-19(3)15-16(20(4,10-27)31-19)18(29)26(17(15)28)13-6-5-12(8-25)14(7-13)21(22,23)24/h5-7,11,28-29H,9-10H2,1-4H3.

What are the key properties of 4-(3,5-dihydroxy-1,7-dimethyl-9-oxido-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile?

4-(3,5-dihydroxy-1,7-dimethyl-9-oxido-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 437.42 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dihydroxy-1,7-dimethyl-9-oxido-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 91508150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).