4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (3aS,4R,6S,6aR)-4-benzyl-5-[2-(benzylamino)acetyl]-6-(4-chlorophenyl)-2-ethyl-1,3-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-4-carboxylate

C42H35ClF17N3O5 — CID 23731374

About 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (3aS,4R,6S,6aR)-4-benzyl-5-[2-(benzylamino)acetyl]-6-(4-chlorophenyl)-2-ethyl-1,3-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-4-carboxylate

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (3aS,4R,6S,6aR)-4-benzyl-5-[2-(benzylamino)acetyl]-6-(4-chlorophenyl)-2-ethyl-1,3-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-4-carboxylate (PubChem CID 23731374) has the molecular formula C42H35ClF17N3O5 and a molecular weight of 1020.18 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (3aS,4R,6S,6aR)-4-benzyl-5-[2-(benzylamino)acetyl]-6-(4-chlorophenyl)-2-ethyl-1,3-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-4-carboxylate.

Molecular Properties

• Compound Name: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (3aS,4R,6S,6aR)-4-benzyl-5-[2-(benzylamino)acetyl]-6-(4-chlorophenyl)-2-ethyl-1,3-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-4-carboxylate
• PubChem CID: 23731374
• Molecular Formula: C42H35ClF17N3O5
• Molecular Weight: 1020.18 g/mol
• Exact Mass: 1019.20
• IUPAC Name: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (3aS,4R,6S,6aR)-4-benzyl-5-[2-(benzylamino)acetyl]-6-(4-chlorophenyl)-2-ethyl-1,3-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-4-carboxylate
• SMILES: CCN1C(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)N(C(=O)CNCc3ccccc3)[C@@](Cc3ccccc3)(C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H]2C1=O
• InChI: InChI=1S/C42H35ClF17N3O5/c1-2-62-31(65)28-29(32(62)66)34(20-23-10-5-3-6-11-23,63(30(28)25-14-16-26(43)17-15-25)27(64)22-61-21-24-12-7-4-8-13-24)33(67)68-19-9-18-35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)42(58,59)60/h3-8,10-17,28-30,61H,2,9,18-22H2,1H3/t28-,29-,30-,34-/m1/s1
• InChIKey: VSJCBLHNAJOLAG-XWJIURCXSA-N
• XLogP: 9.95
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1020.18
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (3aS,4R,6S,6aR)-4-benzyl-5-[2-(benzylamino)acetyl]-6-(4-chlorophenyl)-2-ethyl-1,3-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-4-carboxylate?

The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (3aS,4R,6S,6aR)-4-benzyl-5-[2-(benzylamino)acetyl]-6-(4-chlorophenyl)-2-ethyl-1,3-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-4-carboxylate (CID 23731374) is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (3aS,4R,6S,6aR)-4-benzyl-5-[2-(benzylamino)acetyl]-6-(4-chlorophenyl)-2-ethyl-1,3-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-4-carboxylate.

What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (3aS,4R,6S,6aR)-4-benzyl-5-[2-(benzylamino)acetyl]-6-(4-chlorophenyl)-2-ethyl-1,3-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-4-carboxylate?

The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (3aS,4R,6S,6aR)-4-benzyl-5-[2-(benzylamino)acetyl]-6-(4-chlorophenyl)-2-ethyl-1,3-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-4-carboxylate is CCN1C(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)N(C(=O)CNCc3ccccc3)[C@@](Cc3ccccc3)(C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H]2C1=O.

What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (3aS,4R,6S,6aR)-4-benzyl-5-[2-(benzylamino)acetyl]-6-(4-chlorophenyl)-2-ethyl-1,3-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-4-carboxylate?

The InChIKey is VSJCBLHNAJOLAG-XWJIURCXSA-N. The full InChI is InChI=1S/C42H35ClF17N3O5/c1-2-62-31(65)28-29(32(62)66)34(20-23-10-5-3-6-11-23,63(30(28)25-14-16-26(43)17-15-25)27(64)22-61-21-24-12-7-4-8-13-24)33(67)68-19-9-18-35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)42(58,59)60/h3-8,10-17,28-30,61H,2,9,18-22H2,1H3/t28-,29-,30-,34-/m1/s1.

What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (3aS,4R,6S,6aR)-4-benzyl-5-[2-(benzylamino)acetyl]-6-(4-chlorophenyl)-2-ethyl-1,3-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-4-carboxylate?

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (3aS,4R,6S,6aR)-4-benzyl-5-[2-(benzylamino)acetyl]-6-(4-chlorophenyl)-2-ethyl-1,3-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-4-carboxylate has a molecular weight of 1020.18 g/mol, XLogP of 9.95, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (3aS,4R,6S,6aR)-4-benzyl-5-[2-(benzylamino)acetyl]-6-(4-chlorophenyl)-2-ethyl-1,3-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-4-carboxylate is sourced from PubChem (CID 23731374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).