2-[4-[(3S,5R)-5-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

C34H36F6N4O2 — CID 86619160

About 2-[4-[(3S,5R)-5-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[4-[(3S,5R)-5-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 86619160) has the molecular formula C34H36F6N4O2 and a molecular weight of 646.68 g/mol. Its IUPAC name is 2-[4-[(3S,5R)-5-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(3S,5R)-5-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
• PubChem CID: 86619160
• Molecular Formula: C34H36F6N4O2
• Molecular Weight: 646.68 g/mol
• Exact Mass: 646.27
• IUPAC Name: 2-[4-[(3S,5R)-5-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
• SMILES: Cc1cccc(C)c1NC(=O)CN1CCN([C@H]2C[C@@H](Cc3ccccc3)N(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
• InChI: InChI=1S/C34H36F6N4O2/c1-22-7-6-8-23(2)31(22)41-30(45)21-42-11-13-43(14-12-42)29-19-28(15-24-9-4-3-5-10-24)44(20-29)32(46)25-16-26(33(35,36)37)18-27(17-25)34(38,39)40/h3-10,16-18,28-29H,11-15,19-21H2,1-2H3,(H,41,45)/t28-,29+/m1/s1
• InChIKey: SRMSHWGNBCDQNK-WDYNHAJCSA-N
• XLogP: 6.42
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.68
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,5R)-5-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?

The IUPAC name of 2-[4-[(3S,5R)-5-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 86619160) is 2-[4-[(3S,5R)-5-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(3S,5R)-5-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?

The canonical SMILES for 2-[4-[(3S,5R)-5-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CN1CCN([C@H]2C[C@@H](Cc3ccccc3)N(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1.

What is the InChIKey of 2-[4-[(3S,5R)-5-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?

The InChIKey is SRMSHWGNBCDQNK-WDYNHAJCSA-N. The full InChI is InChI=1S/C34H36F6N4O2/c1-22-7-6-8-23(2)31(22)41-30(45)21-42-11-13-43(14-12-42)29-19-28(15-24-9-4-3-5-10-24)44(20-29)32(46)25-16-26(33(35,36)37)18-27(17-25)34(38,39)40/h3-10,16-18,28-29H,11-15,19-21H2,1-2H3,(H,41,45)/t28-,29+/m1/s1.

What are the key properties of 2-[4-[(3S,5R)-5-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?

2-[4-[(3S,5R)-5-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 646.68 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3S,5R)-5-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 86619160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).