N-[3-(3-aminoprop-1-ynyl)-4-(trifluoromethyl)phenyl]-4-[[2-[(9S)-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]butanamide

C33H31ClF3N7O2S — CID 168938526

About N-[3-(3-aminoprop-1-ynyl)-4-(trifluoromethyl)phenyl]-4-[[2-[(9S)-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]butanamide

N-[3-(3-aminoprop-1-ynyl)-4-(trifluoromethyl)phenyl]-4-[[2-[(9S)-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]butanamide (PubChem CID 168938526) has the molecular formula C33H31ClF3N7O2S and a molecular weight of 682.17 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)-4-(trifluoromethyl)phenyl]-4-[[2-[(9S)-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]butanamide.

Molecular Properties

• Compound Name: N-[3-(3-aminoprop-1-ynyl)-4-(trifluoromethyl)phenyl]-4-[[2-[(9S)-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]butanamide
• PubChem CID: 168938526
• Molecular Formula: C33H31ClF3N7O2S
• Molecular Weight: 682.17 g/mol
• Exact Mass: 681.19
• IUPAC Name: N-[3-(3-aminoprop-1-ynyl)-4-(trifluoromethyl)phenyl]-4-[[2-[(9S)-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]butanamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCC(=O)Nc1ccc(C(F)(F)F)c(C#CCN)c1)c1nnc(C)n1-2
• InChI: InChI=1S/C33H31ClF3N7O2S/c1-18-19(2)47-32-29(18)30(21-8-10-23(34)11-9-21)41-26(31-43-42-20(3)44(31)32)17-28(46)39-15-5-7-27(45)40-24-12-13-25(33(35,36)37)22(16-24)6-4-14-38/h8-13,16,26H,5,7,14-15,17,38H2,1-3H3,(H,39,46)(H,40,45)/t26-/m0/s1
• InChIKey: TWHLBACKPKMKDV-SANMLTNESA-N
• XLogP: 6.05
• TPSA: 127.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.17
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-(trifluoromethyl)phenyl]-4-[[2-[(9S)-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]butanamide?

The IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-(trifluoromethyl)phenyl]-4-[[2-[(9S)-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]butanamide (CID 168938526) is N-[3-(3-aminoprop-1-ynyl)-4-(trifluoromethyl)phenyl]-4-[[2-[(9S)-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]butanamide.

What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)-4-(trifluoromethyl)phenyl]-4-[[2-[(9S)-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]butanamide?

The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)-4-(trifluoromethyl)phenyl]-4-[[2-[(9S)-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]butanamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCC(=O)Nc1ccc(C(F)(F)F)c(C#CCN)c1)c1nnc(C)n1-2.

What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)-4-(trifluoromethyl)phenyl]-4-[[2-[(9S)-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]butanamide?

The InChIKey is TWHLBACKPKMKDV-SANMLTNESA-N. The full InChI is InChI=1S/C33H31ClF3N7O2S/c1-18-19(2)47-32-29(18)30(21-8-10-23(34)11-9-21)41-26(31-43-42-20(3)44(31)32)17-28(46)39-15-5-7-27(45)40-24-12-13-25(33(35,36)37)22(16-24)6-4-14-38/h8-13,16,26H,5,7,14-15,17,38H2,1-3H3,(H,39,46)(H,40,45)/t26-/m0/s1.

What are the key properties of N-[3-(3-aminoprop-1-ynyl)-4-(trifluoromethyl)phenyl]-4-[[2-[(9S)-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]butanamide?

N-[3-(3-aminoprop-1-ynyl)-4-(trifluoromethyl)phenyl]-4-[[2-[(9S)-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]butanamide has a molecular weight of 682.17 g/mol, XLogP of 6.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-aminoprop-1-ynyl)-4-(trifluoromethyl)phenyl]-4-[[2-[(9S)-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]butanamide is sourced from PubChem (CID 168938526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).