2-[(9S)-9-(4-tert-butylphenyl)-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

C30H31F3N2O2S2 — CID 16636656

About 2-[(9S)-9-(4-tert-butylphenyl)-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-[(9S)-9-(4-tert-butylphenyl)-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 16636656) has the molecular formula C30H31F3N2O2S2 and a molecular weight of 572.72 g/mol. Its IUPAC name is 2-[(9S)-9-(4-tert-butylphenyl)-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-[(9S)-9-(4-tert-butylphenyl)-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: 16636656
• Molecular Formula: C30H31F3N2O2S2
• Molecular Weight: 572.72 g/mol
• Exact Mass: 572.18
• IUPAC Name: 2-[(9S)-9-(4-tert-butylphenyl)-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: CC(C)(C)c1ccc(C2c3sc(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)c3SC3C4CCC(C4)C23)cc1
• InChI: InChI=1S/C30H31F3N2O2S2/c1-29(2,3)19-12-10-16(11-13-19)23-24-17-8-9-18(14-17)25(24)38-27-26(23)39-28(37)35(27)15-22(36)34-21-7-5-4-6-20(21)30(31,32)33/h4-7,10-13,17-18,23-25H,8-9,14-15H2,1-3H3,(H,34,36)
• InChIKey: UIDCXEILXBDGLJ-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 51.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.72
LogP ≤ 5	7.52
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-[(9S)-9-(4-tert-butylphenyl)-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-[(9S)-9-(4-tert-butylphenyl)-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 16636656) is 2-[(9S)-9-(4-tert-butylphenyl)-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-[(9S)-9-(4-tert-butylphenyl)-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-[(9S)-9-(4-tert-butylphenyl)-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 CC(C)(C)c1ccc(C2c3sc(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)c3SC3C4CCC(C4)C23)cc1.

What is the InChIKey of 2-[(9S)-9-(4-tert-butylphenyl)-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 UIDCXEILXBDGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O2S2/c1-29(2,3)19-12-10-16(11-13-19)23-24-17-8-9-18(14-17)25(24)38-27-26(23)39-28(37)35(27)15-22(36)34-21-7-5-4-6-20(21)30(31,32)33/h4-7,10-13,17-18,23-25H,8-9,14-15H2,1-3H3,(H,34,36).

What are the key properties of 2-[(9S)-9-(4-tert-butylphenyl)-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-[(9S)-9-(4-tert-butylphenyl)-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 572.72 g/mol, XLogP of 7.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-9-(4-tert-butylphenyl)-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 16636656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).