2-[(1S,2R,9R,10S,11S)-9-(2,3-dichlorophenyl)-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

C26H21Cl2F3N2O2S2 — CID 19249976

About 2-[(1S,2R,9R,10S,11S)-9-(2,3-dichlorophenyl)-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,2R,9R,10S,11S)-9-(2,3-dichlorophenyl)-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 19249976) has the molecular formula C26H21Cl2F3N2O2S2 and a molecular weight of 585.50 g/mol. Its IUPAC name is 2-[(1S,2R,9R,10S,11S)-9-(2,3-dichlorophenyl)-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,2R,9R,10S,11S)-9-(2,3-dichlorophenyl)-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: 19249976
• Molecular Formula: C26H21Cl2F3N2O2S2
• Molecular Weight: 585.50 g/mol
• Exact Mass: 584.04
• IUPAC Name: 2-[(1S,2R,9R,10S,11S)-9-(2,3-dichlorophenyl)-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](c1cccc(Cl)c1Cl)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1S2)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H21Cl2F3N2O2S2/c27-17-6-2-5-16(21(17)28)20-19-12-7-8-13(9-12)22(19)36-24-23(20)37-25(35)33(24)11-18(34)32-15-4-1-3-14(10-15)26(29,30)31/h1-6,10,12-13,19-20,22H,7-9,11H2,(H,32,34)/t12-,13-,19-,20-,22+/m0/s1
• InChIKey: VXDIVZVFYLFIHY-NEPKKPNDSA-N
• XLogP: 7.53
• TPSA: 51.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.50
LogP ≤ 5	7.53
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,2R,9R,10S,11S)-9-(2,3-dichlorophenyl)-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,2R,9R,10S,11S)-9-(2,3-dichlorophenyl)-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 19249976) is 2-[(1S,2R,9R,10S,11S)-9-(2,3-dichlorophenyl)-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,2R,9R,10S,11S)-9-(2,3-dichlorophenyl)-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,2R,9R,10S,11S)-9-(2,3-dichlorophenyl)-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](c1cccc(Cl)c1Cl)[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,2R,9R,10S,11S)-9-(2,3-dichlorophenyl)-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 VXDIVZVFYLFIHY-NEPKKPNDSA-N. The full InChI is InChI=1S/C26H21Cl2F3N2O2S2/c27-17-6-2-5-16(21(17)28)20-19-12-7-8-13(9-12)22(19)36-24-23(20)37-25(35)33(24)11-18(34)32-15-4-1-3-14(10-15)26(29,30)31/h1-6,10,12-13,19-20,22H,7-9,11H2,(H,32,34)/t12-,13-,19-,20-,22+/m0/s1.

What are the key properties of 2-[(1S,2R,9R,10S,11S)-9-(2,3-dichlorophenyl)-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,2R,9R,10S,11S)-9-(2,3-dichlorophenyl)-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 585.50 g/mol, XLogP of 7.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2R,9R,10S,11S)-9-(2,3-dichlorophenyl)-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 19249976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).