4-[7-(4-chlorophenyl)-5,13-dimethyl-9-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N-[[(9R)-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]methyl]-2,2-dimethylbutanamide

C43H41Cl2F3N10O2S2 — CID 139298873

About 4-[7-(4-chlorophenyl)-5,13-dimethyl-9-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N-[[(9R)-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]methyl]-2,2-dimethylbutanamide

4-[7-(4-chlorophenyl)-5,13-dimethyl-9-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N-[[(9R)-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]methyl]-2,2-dimethylbutanamide (PubChem CID 139298873) has the molecular formula C43H41Cl2F3N10O2S2 and a molecular weight of 921.90 g/mol. Its IUPAC name is 4-[7-(4-chlorophenyl)-5,13-dimethyl-9-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N-[[(9R)-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]methyl]-2,2-dimethylbutanamide.

Molecular Properties

• Compound Name: 4-[7-(4-chlorophenyl)-5,13-dimethyl-9-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N-[[(9R)-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]methyl]-2,2-dimethylbutanamide
• PubChem CID: 139298873
• Molecular Formula: C43H41Cl2F3N10O2S2
• Molecular Weight: 921.90 g/mol
• Exact Mass: 920.22
• IUPAC Name: 4-[7-(4-chlorophenyl)-5,13-dimethyl-9-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N-[[(9R)-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]methyl]-2,2-dimethylbutanamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CNC(=O)C(C)(C)CCc1sc3c(c1C)C(c1ccc(Cl)cc1)=NC(CNC(=O)C(F)(F)F)c1nnc(C)n1-3)c1nnc(C)n1-2
• InChI: InChI=1S/C43H41Cl2F3N10O2S2/c1-20-22(3)61-38-32(20)34(25-8-12-27(44)13-9-25)51-29(36-55-53-23(4)57(36)38)18-49-40(59)42(6,7)17-16-31-21(2)33-35(26-10-14-28(45)15-11-26)52-30(19-50-41(60)43(46,47)48)37-56-54-24(5)58(37)39(33)62-31/h8-15,29-30H,16-19H2,1-7H3,(H,49,59)(H,50,60)/t29-,30?/m1/s1
• InChIKey: PKVJMEHKXIYBJG-IDCGIGBZSA-N
• XLogP: 9.06
• TPSA: 144.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.90
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 4-[7-(4-chlorophenyl)-5,13-dimethyl-9-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N-[[(9R)-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]methyl]-2,2-dimethylbutanamide (CID 139298873) is 4-[7-(4-chlorophenyl)-5,13-dimethyl-9-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N-[[(9R)-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]methyl]-2,2-dimethylbutanamide.

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

The canonical SMILES for 4-[7-(4-chlorophenyl)-5,13-dimethyl-9-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N-[[(9R)-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]methyl]-2,2-dimethylbutanamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CNC(=O)C(C)(C)CCc1sc3c(c1C)C(c1ccc(Cl)cc1)=NC(CNC(=O)C(F)(F)F)c1nnc(C)n1-3)c1nnc(C)n1-2.

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

The InChIKey is PKVJMEHKXIYBJG-IDCGIGBZSA-N. The full InChI is InChI=1S/C43H41Cl2F3N10O2S2/c1-20-22(3)61-38-32(20)34(25-8-12-27(44)13-9-25)51-29(36-55-53-23(4)57(36)38)18-49-40(59)42(6,7)17-16-31-21(2)33-35(26-10-14-28(45)15-11-26)52-30(19-50-41(60)43(46,47)48)37-56-54-24(5)58(37)39(33)62-31/h8-15,29-30H,16-19H2,1-7H3,(H,49,59)(H,50,60)/t29-,30?/m1/s1.

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

4-[7-(4-chlorophenyl)-5,13-dimethyl-9-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N-[[(9R)-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]methyl]-2,2-dimethylbutanamide has a molecular weight of 921.90 g/mol, XLogP of 9.06, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(4-chlorophenyl)-5,13-dimethyl-9-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N-[[(9R)-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]methyl]-2,2-dimethylbutanamide is sourced from PubChem (CID 139298873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).