[(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C25H29F6N3O5 — CID 155847252

About [(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155847252) has the molecular formula C25H29F6N3O5 and a molecular weight of 565.51 g/mol. Its IUPAC name is [(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155847252
• Molecular Formula: C25H29F6N3O5
• Molecular Weight: 565.51 g/mol
• Exact Mass: 565.20
• IUPAC Name: [(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)N(C)[C@@H]1CCN(C(=O)c2ccccn2)[C@H]1Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H27N3O.2C2HF3O2/c1-16(2)23(3)19-12-14-24(21(25)18-11-7-8-13-22-18)20(19)15-17-9-5-4-6-10-17;2*3-2(4,5)1(6)7/h4-11,13,16,19-20H,12,14-15H2,1-3H3;2*(H,6,7)/t19-,20+;;/m1../s1
• InChIKey: AVBRNWKUDAFKDV-AAYDIPMQSA-N
• XLogP: 4.51
• TPSA: 111.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.51
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 155847252) is [(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) is CC(C)N(C)[C@@H]1CCN(C(=O)c2ccccn2)[C@H]1Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is AVBRNWKUDAFKDV-AAYDIPMQSA-N. The full InChI is InChI=1S/C21H27N3O.2C2HF3O2/c1-16(2)23(3)19-12-14-24(21(25)18-11-7-8-13-22-18)20(19)15-17-9-5-4-6-10-17;2*3-2(4,5)1(6)7/h4-11,13,16,19-20H,12,14-15H2,1-3H3;2*(H,6,7)/t19-,20+;;/m1../s1.

What are the key properties of [(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

[(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 565.51 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).