N-(3,4-dichlorophenyl)-2-[2-methoxy-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

C35H26Cl2F3N3O6S2 — CID 19253105

About N-(3,4-dichlorophenyl)-2-[2-methoxy-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-(3,4-dichlorophenyl)-2-[2-methoxy-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 19253105) has the molecular formula C35H26Cl2F3N3O6S2 and a molecular weight of 776.64 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[2-methoxy-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-(3,4-dichlorophenyl)-2-[2-methoxy-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: 19253105
• Molecular Formula: C35H26Cl2F3N3O6S2
• Molecular Weight: 776.64 g/mol
• Exact Mass: 775.06
• IUPAC Name: N-(3,4-dichlorophenyl)-2-[2-methoxy-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: COc1cc([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)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C35H26Cl2F3N3O6S2/c1-48-23-9-14(5-8-22(23)49-13-24(44)41-16-6-7-20(36)21(37)11-16)25-26-18-12-19(29(26)50-31-30(25)51-34(47)42-31)28-27(18)32(45)43(33(28)46)17-4-2-3-15(10-17)35(38,39)40/h2-11,18-19,25-29H,12-13H2,1H3,(H,41,44)(H,42,47)/t18-,19-,25+,26-,27+,28+,29-/m1/s1
• InChIKey: TUIZXOPCPWJGHK-VFMKMWNHSA-N
• XLogP: 7.47
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.64
LogP ≤ 5	7.47
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-(3,4-dichlorophenyl)-2-[2-methoxy-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-(3,4-dichlorophenyl)-2-[2-methoxy-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 19253105) is N-(3,4-dichlorophenyl)-2-[2-methoxy-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-(3,4-dichlorophenyl)-2-[2-methoxy-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-(3,4-dichlorophenyl)-2-[2-methoxy-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 COc1cc([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)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-(3,4-dichlorophenyl)-2-[2-methoxy-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 TUIZXOPCPWJGHK-VFMKMWNHSA-N. The full InChI is InChI=1S/C35H26Cl2F3N3O6S2/c1-48-23-9-14(5-8-22(23)49-13-24(44)41-16-6-7-20(36)21(37)11-16)25-26-18-12-19(29(26)50-31-30(25)51-34(47)42-31)28-27(18)32(45)43(33(28)46)17-4-2-3-15(10-17)35(38,39)40/h2-11,18-19,25-29H,12-13H2,1H3,(H,41,44)(H,42,47)/t18-,19-,25+,26-,27+,28+,29-/m1/s1.

What are the key properties of N-(3,4-dichlorophenyl)-2-[2-methoxy-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-(3,4-dichlorophenyl)-2-[2-methoxy-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 776.64 g/mol, XLogP of 7.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-2-[2-methoxy-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 19253105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).