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

C34H25ClF3N3O5S2 — CID 78581192

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

N-(4-chlorophenyl)-2-[2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide (PubChem CID 78581192) has the molecular formula C34H25ClF3N3O5S2 and a molecular weight of 712.17 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
• PubChem CID: 78581192
• Molecular Formula: C34H25ClF3N3O5S2
• Molecular Weight: 712.17 g/mol
• Exact Mass: 711.09
• IUPAC Name: N-(4-chlorophenyl)-2-[2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
• SMILES: O=C(COc1ccccc1C1c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(c5cccc(C(F)(F)F)c5)C(=O)C34)C12)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C34H25ClF3N3O5S2/c35-16-8-10-17(11-9-16)39-23(42)14-46-22-7-2-1-6-19(22)24-25-20-13-21(28(25)47-30-29(24)48-33(45)40-30)27-26(20)31(43)41(32(27)44)18-5-3-4-15(12-18)34(36,37)38/h1-12,20-21,24-28H,13-14H2,(H,39,42)(H,40,45)
• InChIKey: FLBJFJKCRSGHRB-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.17
LogP ≤ 5	6.80
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 N-(4-chlorophenyl)-2-[2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide (CID 78581192) is N-(4-chlorophenyl)-2-[2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide is O=C(COc1ccccc1C1c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(c5cccc(C(F)(F)F)c5)C(=O)C34)C12)Nc1ccc(Cl)cc1.

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

The InChIKey is FLBJFJKCRSGHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25ClF3N3O5S2/c35-16-8-10-17(11-9-16)39-23(42)14-46-22-7-2-1-6-19(22)24-25-20-13-21(28(25)47-30-29(24)48-33(45)40-30)27-26(20)31(43)41(32(27)44)18-5-3-4-15(12-18)34(36,37)38/h1-12,20-21,24-28H,13-14H2,(H,39,42)(H,40,45).

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

N-(4-chlorophenyl)-2-[2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide has a molecular weight of 712.17 g/mol, XLogP of 6.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide is sourced from PubChem (CID 78581192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).