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

C35H27ClF3N3O6S2 — CID 78581622

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

2-[4-chloro-2-[(9S)-14-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 78581622) has the molecular formula C35H27ClF3N3O6S2 and a molecular weight of 742.20 g/mol. Its IUPAC name is 2-[4-chloro-2-[(9S)-14-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(9S)-14-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 78581622
• Molecular Formula: C35H27ClF3N3O6S2
• Molecular Weight: 742.20 g/mol
• Exact Mass: 741.10
• IUPAC Name: 2-[4-chloro-2-[(9S)-14-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3cc(Cl)ccc3OCC(=O)Nc3ccccc3C(F)(F)F)c3sc(=O)[nH]c3SC42)cc1
• InChI: InChI=1S/C35H27ClF3N3O6S2/c1-47-17-9-7-16(8-10-17)42-32(44)27-19-13-20(28(27)33(42)45)29-26(19)25(30-31(49-29)41-34(46)50-30)18-12-15(36)6-11-23(18)48-14-24(43)40-22-5-3-2-4-21(22)35(37,38)39/h2-12,19-20,25-29H,13-14H2,1H3,(H,40,43)(H,41,46)
• InChIKey: ZSUYWSGIFFUFQV-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.20
LogP ≤ 5	6.81
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 2-[4-chloro-2-[(9S)-14-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[4-chloro-2-[(9S)-14-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 78581622) is 2-[4-chloro-2-[(9S)-14-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[4-chloro-2-[(9S)-14-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide is COc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3cc(Cl)ccc3OCC(=O)Nc3ccccc3C(F)(F)F)c3sc(=O)[nH]c3SC42)cc1.

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

The InChIKey is ZSUYWSGIFFUFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27ClF3N3O6S2/c1-47-17-9-7-16(8-10-17)42-32(44)27-19-13-20(28(27)33(42)45)29-26(19)25(30-31(49-29)41-34(46)50-30)18-12-15(36)6-11-23(18)48-14-24(43)40-22-5-3-2-4-21(22)35(37,38)39/h2-12,19-20,25-29H,13-14H2,1H3,(H,40,43)(H,41,46).

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

2-[4-chloro-2-[(9S)-14-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 742.20 g/mol, XLogP of 6.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[(9S)-14-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 78581622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).