(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]-N-benzylpyrrolidine-2-carboxamide;(2S)-N-benzyl-1-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]pyrrolidine-2-carboxamide;methane;bis(2,2,2-trifluoroacetic acid)

C54H70F8N6O8 — CID 161047510

About (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]-N-benzylpyrrolidine-2-carboxamide;(2S)-N-benzyl-1-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]pyrrolidine-2-carboxamide;methane;bis(2,2,2-trifluoroacetic acid)

(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]-N-benzylpyrrolidine-2-carboxamide;(2S)-N-benzyl-1-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]pyrrolidine-2-carboxamide;methane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 161047510) has the molecular formula C54H70F8N6O8 and a molecular weight of 1083.17 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]-N-benzylpyrrolidine-2-carboxamide;(2S)-N-benzyl-1-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]pyrrolidine-2-carboxamide;methane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]-N-benzylpyrrolidine-2-carboxamide;(2S)-N-benzyl-1-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]pyrrolidine-2-carboxamide;methane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 161047510
• Molecular Formula: C54H70F8N6O8
• Molecular Weight: 1083.17 g/mol
• Exact Mass: 1082.51
• IUPAC Name: (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]-N-benzylpyrrolidine-2-carboxamide;(2S)-N-benzyl-1-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]pyrrolidine-2-carboxamide;methane;bis(2,2,2-trifluoroacetic acid)
• SMILES: C.CC(C)(C)OCN[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)Cc1ccccc1F.N[C@@H](CCN1CCC[C@H]1C(=O)NCc1ccccc1)Cc1ccccc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H36FN3O3.C22H28FN3O.2C2HF3O2.CH4/c1-27(2,3)34-19-30-22(16-21-12-7-8-13-23(21)28)17-25(32)31-15-9-14-24(31)26(33)29-18-20-10-5-4-6-11-20;23-20-10-5-4-9-18(20)15-19(24)12-14-26-13-6-11-21(26)22(27)25-16-17-7-2-1-3-8-17;2*3-2(4,5)1(6)7;/h4-8,10-13,22,24,30H,9,14-19H2,1-3H3,(H,29,33);1-5,7-10,19,21H,6,11-16,24H2,(H,25,27);2*(H,6,7);1H4/t22-,24+;19-,21-;;;/m10.../s1
• InChIKey: HSBZTJZOGIHCKO-VRKGPKFVSA-N
• XLogP: 8.57
• TPSA: 203.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.17
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]-N-benzylpyrrolidine-2-carboxamide;(2S)-N-benzyl-1-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]pyrrolidine-2-carboxamide;methane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]-N-benzylpyrrolidine-2-carboxamide;(2S)-N-benzyl-1-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]pyrrolidine-2-carboxamide;methane;bis(2,2,2-trifluoroacetic acid) (CID 161047510) is (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]-N-benzylpyrrolidine-2-carboxamide;(2S)-N-benzyl-1-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]pyrrolidine-2-carboxamide;methane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]-N-benzylpyrrolidine-2-carboxamide;(2S)-N-benzyl-1-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]pyrrolidine-2-carboxamide;methane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]-N-benzylpyrrolidine-2-carboxamide;(2S)-N-benzyl-1-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]pyrrolidine-2-carboxamide;methane;bis(2,2,2-trifluoroacetic acid) is C.CC(C)(C)OCN[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)Cc1ccccc1F.N[C@@H](CCN1CCC[C@H]1C(=O)NCc1ccccc1)Cc1ccccc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]-N-benzylpyrrolidine-2-carboxamide;(2S)-N-benzyl-1-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]pyrrolidine-2-carboxamide;methane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HSBZTJZOGIHCKO-VRKGPKFVSA-N. The full InChI is InChI=1S/C27H36FN3O3.C22H28FN3O.2C2HF3O2.CH4/c1-27(2,3)34-19-30-22(16-21-12-7-8-13-23(21)28)17-25(32)31-15-9-14-24(31)26(33)29-18-20-10-5-4-6-11-20;23-20-10-5-4-9-18(20)15-19(24)12-14-26-13-6-11-21(26)22(27)25-16-17-7-2-1-3-8-17;2*3-2(4,5)1(6)7;/h4-8,10-13,22,24,30H,9,14-19H2,1-3H3,(H,29,33);1-5,7-10,19,21H,6,11-16,24H2,(H,25,27);2*(H,6,7);1H4/t22-,24+;19-,21-;;;/m10.../s1.

What are the key properties of (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]-N-benzylpyrrolidine-2-carboxamide;(2S)-N-benzyl-1-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]pyrrolidine-2-carboxamide;methane;bis(2,2,2-trifluoroacetic acid)?

(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]-N-benzylpyrrolidine-2-carboxamide;(2S)-N-benzyl-1-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]pyrrolidine-2-carboxamide;methane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1083.17 g/mol, XLogP of 8.57, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]-N-benzylpyrrolidine-2-carboxamide;(2S)-N-benzyl-1-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]pyrrolidine-2-carboxamide;methane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161047510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).