2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide

C37H29F6N3O6S2 — CID 43851448

About 2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 43851448) has the molecular formula C37H29F6N3O6S2 and a molecular weight of 789.78 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 43851448
• Molecular Formula: C37H29F6N3O6S2
• Molecular Weight: 789.78 g/mol
• Exact Mass: 789.14
• IUPAC Name: 2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: CCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C37H29F6N3O6S2/c1-2-51-24-12-16(10-11-23(24)52-15-25(47)44-18-7-5-6-17(13-18)36(38,39)40)26-27-19-14-20(30(27)53-32-31(26)54-35(50)45-32)29-28(19)33(48)46(34(29)49)22-9-4-3-8-21(22)37(41,42)43/h3-13,19-20,26-30H,2,14-15H2,1H3,(H,44,47)(H,45,50)/t19-,20-,26-,27?,28?,29?,30?/m1/s1
• InChIKey: ZDLMWMWFFYBKMQ-DFBBVNJISA-N
• XLogP: 7.57
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.78
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 43851448) is 2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is CCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is ZDLMWMWFFYBKMQ-DFBBVNJISA-N. The full InChI is InChI=1S/C37H29F6N3O6S2/c1-2-51-24-12-16(10-11-23(24)52-15-25(47)44-18-7-5-6-17(13-18)36(38,39)40)26-27-19-14-20(30(27)53-32-31(26)54-35(50)45-32)29-28(19)33(48)46(34(29)49)22-9-4-3-8-21(22)37(41,42)43/h3-13,19-20,26-30H,2,14-15H2,1H3,(H,44,47)(H,45,50)/t19-,20-,26-,27?,28?,29?,30?/m1/s1.

What are the key properties of 2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?

2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 789.78 g/mol, XLogP of 7.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 43851448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).