N-[(3S,4R)-1-[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]-4-phenylpyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

C30H33F6N3O4 — CID 59840100

About N-[(3S,4R)-1-[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]-4-phenylpyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

N-[(3S,4R)-1-[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]-4-phenylpyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (PubChem CID 59840100) has the molecular formula C30H33F6N3O4 and a molecular weight of 613.60 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]-4-phenylpyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-1-[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]-4-phenylpyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
• PubChem CID: 59840100
• Molecular Formula: C30H33F6N3O4
• Molecular Weight: 613.60 g/mol
• Exact Mass: 613.24
• IUPAC Name: N-[(3S,4R)-1-[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]-4-phenylpyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
• SMILES: CC(=O)N1C[C@H](O)C[C@H]1C(=O)N1C[C@@H](N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C30H33F6N3O4/c1-17(40)39-14-22(41)13-24(39)26(42)38-15-23(18-8-6-5-7-9-18)25(16-38)37(4)27(43)28(2,3)19-10-20(29(31,32)33)12-21(11-19)30(34,35)36/h5-12,22-25,41H,13-16H2,1-4H3/t22-,23+,24+,25-/m1/s1
• InChIKey: DYTWGSSVGXQUCY-WSOYEBOPSA-N
• XLogP: 4.44
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.60
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]-4-phenylpyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

The IUPAC name of N-[(3S,4R)-1-[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]-4-phenylpyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (CID 59840100) is N-[(3S,4R)-1-[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]-4-phenylpyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.

What is the SMILES notation for N-[(3S,4R)-1-[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]-4-phenylpyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

The canonical SMILES for N-[(3S,4R)-1-[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]-4-phenylpyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is CC(=O)N1C[C@H](O)C[C@H]1C(=O)N1C[C@@H](N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccccc2)C1.

What is the InChIKey of N-[(3S,4R)-1-[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]-4-phenylpyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

The InChIKey is DYTWGSSVGXQUCY-WSOYEBOPSA-N. The full InChI is InChI=1S/C30H33F6N3O4/c1-17(40)39-14-22(41)13-24(39)26(42)38-15-23(18-8-6-5-7-9-18)25(16-38)37(4)27(43)28(2,3)19-10-20(29(31,32)33)12-21(11-19)30(34,35)36/h5-12,22-25,41H,13-16H2,1-4H3/t22-,23+,24+,25-/m1/s1.

What are the key properties of N-[(3S,4R)-1-[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]-4-phenylpyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

N-[(3S,4R)-1-[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]-4-phenylpyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide has a molecular weight of 613.60 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-1-[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]-4-phenylpyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 59840100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).