N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-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]acetamide

C35H28F3N3O6S2 — CID 19253511

About N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-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]acetamide

N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-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]acetamide (PubChem CID 19253511) has the molecular formula C35H28F3N3O6S2 and a molecular weight of 707.75 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-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]acetamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-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]acetamide
• PubChem CID: 19253511
• Molecular Formula: C35H28F3N3O6S2
• Molecular Weight: 707.75 g/mol
• Exact Mass: 707.14
• IUPAC Name: N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-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]acetamide
• SMILES: COc1ccc(NC(=O)COc2ccccc2[C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccccc6C(F)(F)F)C(=O)[C@@H]45)[C@H]23)cc1
• InChI: InChI=1S/C35H28F3N3O6S2/c1-46-17-12-10-16(11-13-17)39-24(42)15-47-23-9-5-2-6-18(23)25-26-19-14-20(29(26)48-31-30(25)49-34(45)40-31)28-27(19)32(43)41(33(28)44)22-8-4-3-7-21(22)35(36,37)38/h2-13,19-20,25-29H,14-15H2,1H3,(H,39,42)(H,40,45)/t19-,20-,25+,26-,27+,28+,29-/m1/s1
• InChIKey: DRDNJYZXXMKSSC-VQNNOEHHSA-N
• XLogP: 6.16
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.75
LogP ≤ 5	6.16
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 N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-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]acetamide?

The IUPAC name of N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-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]acetamide (CID 19253511) is N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-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]acetamide.

What is the SMILES notation for N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-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]acetamide?

The canonical SMILES for N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-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]acetamide is COc1ccc(NC(=O)COc2ccccc2[C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccccc6C(F)(F)F)C(=O)[C@@H]45)[C@H]23)cc1.

What is the InChIKey of N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-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]acetamide?

The InChIKey is DRDNJYZXXMKSSC-VQNNOEHHSA-N. The full InChI is InChI=1S/C35H28F3N3O6S2/c1-46-17-12-10-16(11-13-17)39-24(42)15-47-23-9-5-2-6-18(23)25-26-19-14-20(29(26)48-31-30(25)49-34(45)40-31)28-27(19)32(43)41(33(28)44)22-8-4-3-7-21(22)35(36,37)38/h2-13,19-20,25-29H,14-15H2,1H3,(H,39,42)(H,40,45)/t19-,20-,25+,26-,27+,28+,29-/m1/s1.

What are the key properties of N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-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]acetamide?

N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-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]acetamide has a molecular weight of 707.75 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-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]acetamide is sourced from PubChem (CID 19253511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).