N-[2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)-4-chlorophenoxy]methyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)

C40H33ClF6N6O8S2 — CID 155518326

About N-[2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)-4-chlorophenoxy]methyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)

N-[2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)-4-chlorophenoxy]methyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155518326) has the molecular formula C40H33ClF6N6O8S2 and a molecular weight of 939.31 g/mol. Its IUPAC name is N-[2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)-4-chlorophenoxy]methyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)-4-chlorophenoxy]methyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155518326
• Molecular Formula: C40H33ClF6N6O8S2
• Molecular Weight: 939.31 g/mol
• Exact Mass: 938.14
• IUPAC Name: N-[2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)-4-chlorophenoxy]methyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Nc1nc(-c2ccc(OCc3cccc(C(=O)NCCNC(=O)c4ccc(COc5ccc(Cl)cc5-c5csc(N)n5)cc4)c3)cc2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C36H31ClN6O4S2.2C2HF3O2/c37-27-10-13-32(29(17-27)31-21-49-36(39)43-31)47-18-22-4-6-25(7-5-22)33(44)40-14-15-41-34(45)26-3-1-2-23(16-26)19-46-28-11-8-24(9-12-28)30-20-48-35(38)42-30;2*3-2(4,5)1(6)7/h1-13,16-17,20-21H,14-15,18-19H2,(H2,38,42)(H2,39,43)(H,40,44)(H,41,45);2*(H,6,7)
• InChIKey: CDFIYIMJSVVMND-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 229.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	939.31
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)-4-chlorophenoxy]methyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)-4-chlorophenoxy]methyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 155518326) is N-[2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)-4-chlorophenoxy]methyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)-4-chlorophenoxy]methyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)-4-chlorophenoxy]methyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid) is Nc1nc(-c2ccc(OCc3cccc(C(=O)NCCNC(=O)c4ccc(COc5ccc(Cl)cc5-c5csc(N)n5)cc4)c3)cc2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)-4-chlorophenoxy]methyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CDFIYIMJSVVMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31ClN6O4S2.2C2HF3O2/c37-27-10-13-32(29(17-27)31-21-49-36(39)43-31)47-18-22-4-6-25(7-5-22)33(44)40-14-15-41-34(45)26-3-1-2-23(16-26)19-46-28-11-8-24(9-12-28)30-20-48-35(38)42-30;2*3-2(4,5)1(6)7/h1-13,16-17,20-21H,14-15,18-19H2,(H2,38,42)(H2,39,43)(H,40,44)(H,41,45);2*(H,6,7).

What are the key properties of N-[2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)-4-chlorophenoxy]methyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)?

N-[2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)-4-chlorophenoxy]methyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 939.31 g/mol, XLogP of 8.34, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)-4-chlorophenoxy]methyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155518326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).