N-[[7-(4-chlorophenyl)-4-[2-[4-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propyl]piperazin-1-yl]ethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide

C47H49Cl2F3N12O2S2 — CID 155248655

About N-[[7-(4-chlorophenyl)-4-[2-[4-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propyl]piperazin-1-yl]ethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide

N-[[7-(4-chlorophenyl)-4-[2-[4-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propyl]piperazin-1-yl]ethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 155248655) has the molecular formula C47H49Cl2F3N12O2S2 and a molecular weight of 1006.02 g/mol. Its IUPAC name is N-[[7-(4-chlorophenyl)-4-[2-[4-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propyl]piperazin-1-yl]ethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[[7-(4-chlorophenyl)-4-[2-[4-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propyl]piperazin-1-yl]ethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide
• PubChem CID: 155248655
• Molecular Formula: C47H49Cl2F3N12O2S2
• Molecular Weight: 1006.02 g/mol
• Exact Mass: 1004.29
• IUPAC Name: N-[[7-(4-chlorophenyl)-4-[2-[4-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propyl]piperazin-1-yl]ethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCCN1CCN(CCc3sc4c(c3C)C(c3ccc(Cl)cc3)=NC(CNC(=O)C(F)(F)F)c3nnc(C)n3-4)CC1)c1nnc(C)n1-2
• InChI: InChI=1S/C47H49Cl2F3N12O2S2/c1-25-27(3)67-44-38(25)40(30-7-11-32(48)12-8-30)55-34(42-59-57-28(4)63(42)44)23-37(65)53-16-6-17-61-19-21-62(22-20-61)18-15-36-26(2)39-41(31-9-13-33(49)14-10-31)56-35(24-54-46(66)47(50,51)52)43-60-58-29(5)64(43)45(39)68-36/h7-14,34-35H,6,15-24H2,1-5H3,(H,53,65)(H,54,66)
• InChIKey: CKMOARIQYAJRLW-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 150.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.02
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[7-(4-chlorophenyl)-4-[2-[4-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propyl]piperazin-1-yl]ethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[[7-(4-chlorophenyl)-4-[2-[4-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propyl]piperazin-1-yl]ethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide (CID 155248655) is N-[[7-(4-chlorophenyl)-4-[2-[4-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propyl]piperazin-1-yl]ethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[[7-(4-chlorophenyl)-4-[2-[4-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propyl]piperazin-1-yl]ethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[[7-(4-chlorophenyl)-4-[2-[4-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propyl]piperazin-1-yl]ethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCCN1CCN(CCc3sc4c(c3C)C(c3ccc(Cl)cc3)=NC(CNC(=O)C(F)(F)F)c3nnc(C)n3-4)CC1)c1nnc(C)n1-2.

What is the InChIKey of N-[[7-(4-chlorophenyl)-4-[2-[4-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propyl]piperazin-1-yl]ethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide?

The InChIKey is CKMOARIQYAJRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49Cl2F3N12O2S2/c1-25-27(3)67-44-38(25)40(30-7-11-32(48)12-8-30)55-34(42-59-57-28(4)63(42)44)23-37(65)53-16-6-17-61-19-21-62(22-20-61)18-15-36-26(2)39-41(31-9-13-33(49)14-10-31)56-35(24-54-46(66)47(50,51)52)43-60-58-29(5)64(43)45(39)68-36/h7-14,34-35H,6,15-24H2,1-5H3,(H,53,65)(H,54,66).

What are the key properties of N-[[7-(4-chlorophenyl)-4-[2-[4-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propyl]piperazin-1-yl]ethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide?

N-[[7-(4-chlorophenyl)-4-[2-[4-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propyl]piperazin-1-yl]ethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 1006.02 g/mol, XLogP of 8.04, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[7-(4-chlorophenyl)-4-[2-[4-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propyl]piperazin-1-yl]ethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 155248655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).