2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C26H22ClF3N2O2S2 — CID 98156920

About 2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 98156920) has the molecular formula C26H22ClF3N2O2S2 and a molecular weight of 551.06 g/mol. Its IUPAC name is 2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 98156920
• Molecular Formula: C26H22ClF3N2O2S2
• Molecular Weight: 551.06 g/mol
• Exact Mass: 550.08
• IUPAC Name: 2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]1S2)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H22ClF3N2O2S2/c27-17-8-6-13(7-9-17)20-21-14-4-5-15(10-14)22(21)35-24-23(20)36-25(34)32(24)12-19(33)31-18-3-1-2-16(11-18)26(28,29)30/h1-3,6-9,11,14-15,20-22H,4-5,10,12H2,(H,31,33)/t14-,15+,20-,21-,22+/m1/s1
• InChIKey: OKSBFMRTFHHGBT-SPLWUESBSA-N
• XLogP: 6.87
• TPSA: 51.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.06
LogP ≤ 5	6.87
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-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 98156920) is 2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]1S2)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is OKSBFMRTFHHGBT-SPLWUESBSA-N. The full InChI is InChI=1S/C26H22ClF3N2O2S2/c27-17-8-6-13(7-9-17)20-21-14-4-5-15(10-14)22(21)35-24-23(20)36-25(34)32(24)12-19(33)31-18-3-1-2-16(11-18)26(28,29)30/h1-3,6-9,11,14-15,20-22H,4-5,10,12H2,(H,31,33)/t14-,15+,20-,21-,22+/m1/s1.

What are the key properties of 2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 551.06 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 98156920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).