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

C27H25F3N2O3S2 — CID 43849104

About 2-[(9R)-9-(4-methoxyphenyl)-6-oxo-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)-9-(4-methoxyphenyl)-6-oxo-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 43849104) has the molecular formula C27H25F3N2O3S2 and a molecular weight of 546.64 g/mol. Its IUPAC name is 2-[(9R)-9-(4-methoxyphenyl)-6-oxo-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)-9-(4-methoxyphenyl)-6-oxo-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: 43849104
• Molecular Formula: C27H25F3N2O3S2
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.13
• IUPAC Name: 2-[(9R)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)c3SC3C4CCC(C4)C32)cc1
• InChI: InChI=1S/C27H25F3N2O3S2/c1-35-17-10-8-14(9-11-17)21-22-15-6-7-16(12-15)23(22)36-25-24(21)37-26(34)32(25)13-20(33)31-19-5-3-2-4-18(19)27(28,29)30/h2-5,8-11,15-16,21-23H,6-7,12-13H2,1H3,(H,31,33)/t15?,16?,21-,22?,23?/m0/s1
• InChIKey: XJMDDFXOALEXBE-YPWFLPNLSA-N
• XLogP: 6.23
• TPSA: 60.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-9-(4-methoxyphenyl)-6-oxo-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)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 43849104) is 2-[(9R)-9-(4-methoxyphenyl)-6-oxo-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)-9-(4-methoxyphenyl)-6-oxo-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)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)c3SC3C4CCC(C4)C32)cc1.

What is the InChIKey of 2-[(9R)-9-(4-methoxyphenyl)-6-oxo-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 XJMDDFXOALEXBE-YPWFLPNLSA-N. The full InChI is InChI=1S/C27H25F3N2O3S2/c1-35-17-10-8-14(9-11-17)21-22-15-6-7-16(12-15)23(22)36-25-24(21)37-26(34)32(25)13-20(33)31-19-5-3-2-4-18(19)27(28,29)30/h2-5,8-11,15-16,21-23H,6-7,12-13H2,1H3,(H,31,33)/t15?,16?,21-,22?,23?/m0/s1.

What are the key properties of 2-[(9R)-9-(4-methoxyphenyl)-6-oxo-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)-9-(4-methoxyphenyl)-6-oxo-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 546.64 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9R)-9-(4-methoxyphenyl)-6-oxo-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 43849104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).