N-(4-methoxyphenyl)-2-[4-[(1R,9S,11S)-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

C35H28F3N3O6S2 — CID 43851021

About N-(4-methoxyphenyl)-2-[4-[(1R,9S,11S)-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-methoxyphenyl)-2-[4-[(1R,9S,11S)-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 43851021) has the molecular formula C35H28F3N3O6S2 and a molecular weight of 707.75 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[4-[(1R,9S,11S)-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-methoxyphenyl)-2-[4-[(1R,9S,11S)-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: 43851021
• Molecular Formula: C35H28F3N3O6S2
• Molecular Weight: 707.75 g/mol
• Exact Mass: 707.14
• IUPAC Name: N-(4-methoxyphenyl)-2-[4-[(1R,9S,11S)-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: COc1ccc(NC(=O)COc2ccc([C@H]3c4sc(=O)[nH]c4SC4C3[C@H]3C[C@@H]4C4C(=O)N(c5cccc(C(F)(F)F)c5)C(=O)C43)cc2)cc1
• InChI: InChI=1S/C35H28F3N3O6S2/c1-46-20-11-7-18(8-12-20)39-24(42)15-47-21-9-5-16(6-10-21)25-26-22-14-23(29(26)48-31-30(25)49-34(45)40-31)28-27(22)32(43)41(33(28)44)19-4-2-3-17(13-19)35(36,37)38/h2-13,22-23,25-29H,14-15H2,1H3,(H,39,42)(H,40,45)/t22-,23-,25-,26?,27?,28?,29?/m1/s1
• InChIKey: NUDKVDGEMCBDKU-KGDSATBZSA-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-[4-[(1R,9S,11S)-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-methoxyphenyl)-2-[4-[(1R,9S,11S)-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 43851021) is N-(4-methoxyphenyl)-2-[4-[(1R,9S,11S)-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-methoxyphenyl)-2-[4-[(1R,9S,11S)-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-methoxyphenyl)-2-[4-[(1R,9S,11S)-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 COc1ccc(NC(=O)COc2ccc([C@H]3c4sc(=O)[nH]c4SC4C3[C@H]3C[C@@H]4C4C(=O)N(c5cccc(C(F)(F)F)c5)C(=O)C43)cc2)cc1.

What is the InChIKey of N-(4-methoxyphenyl)-2-[4-[(1R,9S,11S)-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 NUDKVDGEMCBDKU-KGDSATBZSA-N. The full InChI is InChI=1S/C35H28F3N3O6S2/c1-46-20-11-7-18(8-12-20)39-24(42)15-47-21-9-5-16(6-10-21)25-26-22-14-23(29(26)48-31-30(25)49-34(45)40-31)28-27(22)32(43)41(33(28)44)19-4-2-3-17(13-19)35(36,37)38/h2-13,22-23,25-29H,14-15H2,1H3,(H,39,42)(H,40,45)/t22-,23-,25-,26?,27?,28?,29?/m1/s1.

What are the key properties of N-(4-methoxyphenyl)-2-[4-[(1R,9S,11S)-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-methoxyphenyl)-2-[4-[(1R,9S,11S)-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 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-[4-[(1R,9S,11S)-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 43851021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).