4-[(1R,2S,6R,7S)-9-[2-(4-aminophenoxy)ethyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile

C26H25F3N4O4 — CID 89366812

About 4-[(1R,2S,6R,7S)-9-[2-(4-aminophenoxy)ethyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile

4-[(1R,2S,6R,7S)-9-[2-(4-aminophenoxy)ethyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 89366812) has the molecular formula C26H25F3N4O4 and a molecular weight of 514.50 g/mol. Its IUPAC name is 4-[(1R,2S,6R,7S)-9-[2-(4-aminophenoxy)ethyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[(1R,2S,6R,7S)-9-[2-(4-aminophenoxy)ethyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 89366812
• Molecular Formula: C26H25F3N4O4
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.18
• IUPAC Name: 4-[(1R,2S,6R,7S)-9-[2-(4-aminophenoxy)ethyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: C[C@]12CN(CCOc3ccc(N)cc3)C[C@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
• InChI: InChI=1S/C26H25F3N4O4/c1-24-13-32(9-10-36-18-7-4-16(31)5-8-18)14-25(2,37-24)21-20(24)22(34)33(23(21)35)17-6-3-15(12-30)19(11-17)26(27,28)29/h3-8,11,20-21H,9-10,13-14,31H2,1-2H3/t20-,21+,24+,25-
• InChIKey: LHNYOFDVONRUPY-NYSUNNPDSA-N
• XLogP: 3.21
• TPSA: 108.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S,6R,7S)-9-[2-(4-aminophenoxy)ethyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[(1R,2S,6R,7S)-9-[2-(4-aminophenoxy)ethyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile (CID 89366812) is 4-[(1R,2S,6R,7S)-9-[2-(4-aminophenoxy)ethyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[(1R,2S,6R,7S)-9-[2-(4-aminophenoxy)ethyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[(1R,2S,6R,7S)-9-[2-(4-aminophenoxy)ethyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile is C[C@]12CN(CCOc3ccc(N)cc3)C[C@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12.

What is the InChIKey of 4-[(1R,2S,6R,7S)-9-[2-(4-aminophenoxy)ethyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is LHNYOFDVONRUPY-NYSUNNPDSA-N. The full InChI is InChI=1S/C26H25F3N4O4/c1-24-13-32(9-10-36-18-7-4-16(31)5-8-18)14-25(2,37-24)21-20(24)22(34)33(23(21)35)17-6-3-15(12-30)19(11-17)26(27,28)29/h3-8,11,20-21H,9-10,13-14,31H2,1-2H3/t20-,21+,24+,25-.

What are the key properties of 4-[(1R,2S,6R,7S)-9-[2-(4-aminophenoxy)ethyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile?

4-[(1R,2S,6R,7S)-9-[2-(4-aminophenoxy)ethyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 514.50 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,2S,6R,7S)-9-[2-(4-aminophenoxy)ethyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 89366812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).