2-[4-chloro-2-[(9S)-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]-N-(3-methylphenyl)acetamide

C35H27ClF3N3O5S2 — CID 78580661

About 2-[4-chloro-2-[(9S)-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]-N-(3-methylphenyl)acetamide

2-[4-chloro-2-[(9S)-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]-N-(3-methylphenyl)acetamide (PubChem CID 78580661) has the molecular formula C35H27ClF3N3O5S2 and a molecular weight of 726.20 g/mol. Its IUPAC name is 2-[4-chloro-2-[(9S)-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]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(9S)-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]-N-(3-methylphenyl)acetamide
• PubChem CID: 78580661
• Molecular Formula: C35H27ClF3N3O5S2
• Molecular Weight: 726.20 g/mol
• Exact Mass: 725.10
• IUPAC Name: 2-[4-chloro-2-[(9S)-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]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)COc2ccc(Cl)cc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccccc6C(F)(F)F)C(=O)C45)C23)c1
• InChI: InChI=1S/C35H27ClF3N3O5S2/c1-15-5-4-6-17(11-15)40-24(43)14-47-23-10-9-16(36)12-18(23)25-26-19-13-20(29(26)48-31-30(25)49-34(46)41-31)28-27(19)32(44)42(33(28)45)22-8-3-2-7-21(22)35(37,38)39/h2-12,19-20,25-29H,13-14H2,1H3,(H,40,43)(H,41,46)
• InChIKey: INPIGFZTOKNPNA-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.20
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-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]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[4-chloro-2-[(9S)-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]-N-(3-methylphenyl)acetamide (CID 78580661) is 2-[4-chloro-2-[(9S)-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]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-chloro-2-[(9S)-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]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[4-chloro-2-[(9S)-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]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)COc2ccc(Cl)cc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccccc6C(F)(F)F)C(=O)C45)C23)c1.

What is the InChIKey of 2-[4-chloro-2-[(9S)-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]-N-(3-methylphenyl)acetamide?

The InChIKey is INPIGFZTOKNPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27ClF3N3O5S2/c1-15-5-4-6-17(11-15)40-24(43)14-47-23-10-9-16(36)12-18(23)25-26-19-13-20(29(26)48-31-30(25)49-34(46)41-31)28-27(19)32(44)42(33(28)45)22-8-3-2-7-21(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)-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]-N-(3-methylphenyl)acetamide?

2-[4-chloro-2-[(9S)-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]-N-(3-methylphenyl)acetamide has a molecular weight of 726.20 g/mol, XLogP of 7.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[(9S)-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]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 78580661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).