2-[4-chloro-2-[(9S)-14-(4-nitrophenyl)-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-[3-(trifluoromethyl)phenyl]acetamide

C34H24ClF3N4O7S2 — CID 78581598

About 2-[4-chloro-2-[(9S)-14-(4-nitrophenyl)-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-[3-(trifluoromethyl)phenyl]acetamide

2-[4-chloro-2-[(9S)-14-(4-nitrophenyl)-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-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 78581598) has the molecular formula C34H24ClF3N4O7S2 and a molecular weight of 757.17 g/mol. Its IUPAC name is 2-[4-chloro-2-[(9S)-14-(4-nitrophenyl)-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-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(9S)-14-(4-nitrophenyl)-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-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 78581598
• Molecular Formula: C34H24ClF3N4O7S2
• Molecular Weight: 757.17 g/mol
• Exact Mass: 756.07
• IUPAC Name: 2-[4-chloro-2-[(9S)-14-(4-nitrophenyl)-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-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(COc1ccc(Cl)cc1C1c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C34)C12)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C34H24ClF3N4O7S2/c35-15-4-9-22(49-13-23(43)39-16-3-1-2-14(10-16)34(36,37)38)19(11-15)24-25-20-12-21(28(25)50-30-29(24)51-33(46)40-30)27-26(20)31(44)41(32(27)45)17-5-7-18(8-6-17)42(47)48/h1-11,20-21,24-28H,12-13H2,(H,39,43)(H,40,46)
• InChIKey: WAAZDTRZZAQBAO-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 151.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.17
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitrophenyl)-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-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[4-chloro-2-[(9S)-14-(4-nitrophenyl)-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-[3-(trifluoromethyl)phenyl]acetamide (CID 78581598) is 2-[4-chloro-2-[(9S)-14-(4-nitrophenyl)-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-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[4-chloro-2-[(9S)-14-(4-nitrophenyl)-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-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[4-chloro-2-[(9S)-14-(4-nitrophenyl)-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-[3-(trifluoromethyl)phenyl]acetamide is O=C(COc1ccc(Cl)cc1C1c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C34)C12)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[4-chloro-2-[(9S)-14-(4-nitrophenyl)-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-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is WAAZDTRZZAQBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24ClF3N4O7S2/c35-15-4-9-22(49-13-23(43)39-16-3-1-2-14(10-16)34(36,37)38)19(11-15)24-25-20-12-21(28(25)50-30-29(24)51-33(46)40-30)27-26(20)31(44)41(32(27)45)17-5-7-18(8-6-17)42(47)48/h1-11,20-21,24-28H,12-13H2,(H,39,43)(H,40,46).

What are the key properties of 2-[4-chloro-2-[(9S)-14-(4-nitrophenyl)-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-[3-(trifluoromethyl)phenyl]acetamide?

2-[4-chloro-2-[(9S)-14-(4-nitrophenyl)-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-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 757.17 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[(9S)-14-(4-nitrophenyl)-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-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 78581598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).