1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;bis(2,2,2-trifluoroacetic acid)

C24H26F7N3O5 — CID 155849684

About 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;bis(2,2,2-trifluoroacetic acid)

1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155849684) has the molecular formula C24H26F7N3O5 and a molecular weight of 569.47 g/mol. Its IUPAC name is 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155849684
• Molecular Formula: C24H26F7N3O5
• Molecular Weight: 569.47 g/mol
• Exact Mass: 569.18
• IUPAC Name: 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)[C@@H]1CCN(C(=O)Cc2cccc(F)c2)[C@H]1Cc1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H24FN3O.2C2HF3O2/c1-23(2)18-8-11-24(19(18)13-15-6-9-22-10-7-15)20(25)14-16-4-3-5-17(21)12-16;2*3-2(4,5)1(6)7/h3-7,9-10,12,18-19H,8,11,13-14H2,1-2H3;2*(H,6,7)/t18-,19+;;/m1../s1
• InChIKey: SYMGUFUYXVRHOQ-QNCHGCKQSA-N
• XLogP: 3.80
• 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	569.47
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;bis(2,2,2-trifluoroacetic acid) (CID 155849684) is 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;bis(2,2,2-trifluoroacetic acid) is CN(C)[C@@H]1CCN(C(=O)Cc2cccc(F)c2)[C@H]1Cc1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SYMGUFUYXVRHOQ-QNCHGCKQSA-N. The full InChI is InChI=1S/C20H24FN3O.2C2HF3O2/c1-23(2)18-8-11-24(19(18)13-15-6-9-22-10-7-15)20(25)14-16-4-3-5-17(21)12-16;2*3-2(4,5)1(6)7/h3-7,9-10,12,18-19H,8,11,13-14H2,1-2H3;2*(H,6,7)/t18-,19+;;/m1../s1.

What are the key properties of 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;bis(2,2,2-trifluoroacetic acid)?

1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155849684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).