2-[3-[(8E)-19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaen-13-yl]propyl]isoindole-1,3-dione

C33H28F3N5O4S — CID 163762280

About 2-[3-[(8E)-19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaen-13-yl]propyl]isoindole-1,3-dione

2-[3-[(8E)-19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaen-13-yl]propyl]isoindole-1,3-dione (PubChem CID 163762280) has the molecular formula C33H28F3N5O4S and a molecular weight of 647.68 g/mol. Its IUPAC name is 2-[3-[(8E)-19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaen-13-yl]propyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[(8E)-19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaen-13-yl]propyl]isoindole-1,3-dione
• PubChem CID: 163762280
• Molecular Formula: C33H28F3N5O4S
• Molecular Weight: 647.68 g/mol
• Exact Mass: 647.18
• IUPAC Name: 2-[3-[(8E)-19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaen-13-yl]propyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1CCCN1CCC/C=C/c2ccccc2-c2nc(ccc2C(F)(F)F)NS(=O)(=O)c2cccc1n2
• InChI: InChI=1S/C33H28F3N5O4S/c34-33(35,36)26-17-18-27-37-30(26)23-12-4-3-11-22(23)10-2-1-7-19-40(28-15-8-16-29(38-28)46(44,45)39-27)20-9-21-41-31(42)24-13-5-6-14-25(24)32(41)43/h2-6,8,10-18H,1,7,9,19-21H2,(H,37,39)/b10-2+
• InChIKey: LZETXPGGJFQDTP-WTDSWWLTSA-N
• XLogP: 6.26
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.68
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(8E)-19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaen-13-yl]propyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[(8E)-19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaen-13-yl]propyl]isoindole-1,3-dione (CID 163762280) is 2-[3-[(8E)-19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaen-13-yl]propyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-[(8E)-19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaen-13-yl]propyl]isoindole-1,3-dione?

The canonical SMILES for 2-[3-[(8E)-19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaen-13-yl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCN1CCC/C=C/c2ccccc2-c2nc(ccc2C(F)(F)F)NS(=O)(=O)c2cccc1n2.

What is the InChIKey of 2-[3-[(8E)-19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaen-13-yl]propyl]isoindole-1,3-dione?

The InChIKey is LZETXPGGJFQDTP-WTDSWWLTSA-N. The full InChI is InChI=1S/C33H28F3N5O4S/c34-33(35,36)26-17-18-27-37-30(26)23-12-4-3-11-22(23)10-2-1-7-19-40(28-15-8-16-29(38-28)46(44,45)39-27)20-9-21-41-31(42)24-13-5-6-14-25(24)32(41)43/h2-6,8,10-18H,1,7,9,19-21H2,(H,37,39)/b10-2+.

What are the key properties of 2-[3-[(8E)-19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaen-13-yl]propyl]isoindole-1,3-dione?

2-[3-[(8E)-19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaen-13-yl]propyl]isoindole-1,3-dione has a molecular weight of 647.68 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(8E)-19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaen-13-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 163762280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).