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

C34H26F3N3O6S2 — CID 19253063

About N-(4-hydroxyphenyl)-2-[4-[(1R,2R,9R,10R,11S,12S,16R)-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-hydroxyphenyl)-2-[4-[(1R,2R,9R,10R,11S,12S,16R)-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 19253063) has the molecular formula C34H26F3N3O6S2 and a molecular weight of 693.73 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-2-[4-[(1R,2R,9R,10R,11S,12S,16R)-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-hydroxyphenyl)-2-[4-[(1R,2R,9R,10R,11S,12S,16R)-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: 19253063
• Molecular Formula: C34H26F3N3O6S2
• Molecular Weight: 693.73 g/mol
• Exact Mass: 693.12
• IUPAC Name: N-(4-hydroxyphenyl)-2-[4-[(1R,2R,9R,10R,11S,12S,16R)-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(COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6cccc(C(F)(F)F)c6)C(=O)[C@@H]45)[C@H]23)cc1)Nc1ccc(O)cc1
• InChI: InChI=1S/C34H26F3N3O6S2/c35-34(36,37)16-2-1-3-18(12-16)40-31(43)26-21-13-22(27(26)32(40)44)28-25(21)24(29-30(47-28)39-33(45)48-29)15-4-10-20(11-5-15)46-14-23(42)38-17-6-8-19(41)9-7-17/h1-12,21-22,24-28,41H,13-14H2,(H,38,42)(H,39,45)/t21-,22-,24+,25-,26+,27+,28-/m1/s1
• InChIKey: GTQPQRXJHCYPQH-FJUWNDPMSA-N
• XLogP: 5.86
• TPSA: 128.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.73
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-2-[4-[(1R,2R,9R,10R,11S,12S,16R)-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-hydroxyphenyl)-2-[4-[(1R,2R,9R,10R,11S,12S,16R)-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 19253063) is N-(4-hydroxyphenyl)-2-[4-[(1R,2R,9R,10R,11S,12S,16R)-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-hydroxyphenyl)-2-[4-[(1R,2R,9R,10R,11S,12S,16R)-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-hydroxyphenyl)-2-[4-[(1R,2R,9R,10R,11S,12S,16R)-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(COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6cccc(C(F)(F)F)c6)C(=O)[C@@H]45)[C@H]23)cc1)Nc1ccc(O)cc1.

What is the InChIKey of N-(4-hydroxyphenyl)-2-[4-[(1R,2R,9R,10R,11S,12S,16R)-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 GTQPQRXJHCYPQH-FJUWNDPMSA-N. The full InChI is InChI=1S/C34H26F3N3O6S2/c35-34(36,37)16-2-1-3-18(12-16)40-31(43)26-21-13-22(27(26)32(40)44)28-25(21)24(29-30(47-28)39-33(45)48-29)15-4-10-20(11-5-15)46-14-23(42)38-17-6-8-19(41)9-7-17/h1-12,21-22,24-28,41H,13-14H2,(H,38,42)(H,39,45)/t21-,22-,24+,25-,26+,27+,28-/m1/s1.

What are the key properties of N-(4-hydroxyphenyl)-2-[4-[(1R,2R,9R,10R,11S,12S,16R)-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-hydroxyphenyl)-2-[4-[(1R,2R,9R,10R,11S,12S,16R)-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 693.73 g/mol, XLogP of 5.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hydroxyphenyl)-2-[4-[(1R,2R,9R,10R,11S,12S,16R)-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 19253063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).