2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-fluorophenyl)-6,13,15-trioxo-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

C34H24BrF4N3O5S2 — CID 19253668

About 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-fluorophenyl)-6,13,15-trioxo-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-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-fluorophenyl)-6,13,15-trioxo-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 19253668) has the molecular formula C34H24BrF4N3O5S2 and a molecular weight of 774.61 g/mol. Its IUPAC name is 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-fluorophenyl)-6,13,15-trioxo-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-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-fluorophenyl)-6,13,15-trioxo-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: 19253668
• Molecular Formula: C34H24BrF4N3O5S2
• Molecular Weight: 774.61 g/mol
• Exact Mass: 773.03
• IUPAC Name: 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-fluorophenyl)-6,13,15-trioxo-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: O=C(COc1ccc(Br)cc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@@H]([C@@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@@H]34)[C@H]12)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C34H24BrF4N3O5S2/c35-15-4-9-22(47-13-23(43)40-17-3-1-2-14(10-17)34(37,38)39)19(11-15)24-25-20-12-21(28(25)48-30-29(24)49-33(46)41-30)27-26(20)31(44)42(32(27)45)18-7-5-16(36)6-8-18/h1-11,20-21,24-28H,12-13H2,(H,40,43)(H,41,46)/t20-,21-,24+,25-,26+,27+,28-/m1/s1
• InChIKey: XSPXYMZDXDIAOV-VNUQONHWSA-N
• XLogP: 7.05
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.61
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-fluorophenyl)-6,13,15-trioxo-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-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-fluorophenyl)-6,13,15-trioxo-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 19253668) is 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-fluorophenyl)-6,13,15-trioxo-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-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-fluorophenyl)-6,13,15-trioxo-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-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-fluorophenyl)-6,13,15-trioxo-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 O=C(COc1ccc(Br)cc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@@H]([C@@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@@H]34)[C@H]12)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-fluorophenyl)-6,13,15-trioxo-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 XSPXYMZDXDIAOV-VNUQONHWSA-N. The full InChI is InChI=1S/C34H24BrF4N3O5S2/c35-15-4-9-22(47-13-23(43)40-17-3-1-2-14(10-17)34(37,38)39)19(11-15)24-25-20-12-21(28(25)48-30-29(24)49-33(46)41-30)27-26(20)31(44)42(32(27)45)18-7-5-16(36)6-8-18/h1-11,20-21,24-28H,12-13H2,(H,40,43)(H,41,46)/t20-,21-,24+,25-,26+,27+,28-/m1/s1.

What are the key properties of 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-fluorophenyl)-6,13,15-trioxo-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-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-fluorophenyl)-6,13,15-trioxo-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 774.61 g/mol, XLogP of 7.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-fluorophenyl)-6,13,15-trioxo-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 19253668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).