2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C26H23F3N2O2S2 — CID 43849102

About 2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 43849102) has the molecular formula C26H23F3N2O2S2 and a molecular weight of 516.61 g/mol. Its IUPAC name is 2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 43849102
• Molecular Formula: C26H23F3N2O2S2
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.12
• IUPAC Name: 2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(Cn1c2c(sc1=O)[C@@H](c1ccccc1)C1C3CCC(C3)C1S2)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H23F3N2O2S2/c27-26(28,29)17-8-4-5-9-18(17)30-19(32)13-31-24-23(35-25(31)33)20(14-6-2-1-3-7-14)21-15-10-11-16(12-15)22(21)34-24/h1-9,15-16,20-22H,10-13H2,(H,30,32)/t15?,16?,20-,21?,22?/m0/s1
• InChIKey: MVZIWUVFUYVHKQ-WQDJSQOWSA-N
• XLogP: 6.22
• TPSA: 51.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 43849102) is 2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(Cn1c2c(sc1=O)[C@@H](c1ccccc1)C1C3CCC(C3)C1S2)Nc1ccccc1C(F)(F)F.

What is the InChIKey of 2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The InChIKey is MVZIWUVFUYVHKQ-WQDJSQOWSA-N. The full InChI is InChI=1S/C26H23F3N2O2S2/c27-26(28,29)17-8-4-5-9-18(17)30-19(32)13-31-24-23(35-25(31)33)20(14-6-2-1-3-7-14)21-15-10-11-16(12-15)22(21)34-24/h1-9,15-16,20-22H,10-13H2,(H,30,32)/t15?,16?,20-,21?,22?/m0/s1.

What are the key properties of 2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 516.61 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 43849102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).