1-tert-butyl-3-fluoro-N-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

C25H27F4N5O4 — CID 166213457

About 1-tert-butyl-3-fluoro-N-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

1-tert-butyl-3-fluoro-N-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166213457) has the molecular formula C25H27F4N5O4 and a molecular weight of 537.51 g/mol. Its IUPAC name is 1-tert-butyl-3-fluoro-N-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-tert-butyl-3-fluoro-N-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 166213457
• Molecular Formula: C25H27F4N5O4
• Molecular Weight: 537.51 g/mol
• Exact Mass: 537.20
• IUPAC Name: 1-tert-butyl-3-fluoro-N-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)N1CCC(F)(C(=O)NCc2cccc(-c3nc(-c4ccncc4)no3)c2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H26FN5O2.C2HF3O2/c1-22(2,3)29-12-9-23(24,15-29)21(30)26-14-16-5-4-6-18(13-16)20-27-19(28-31-20)17-7-10-25-11-8-17;3-2(4,5)1(6)7/h4-8,10-11,13H,9,12,14-15H2,1-3H3,(H,26,30);(H,6,7)
• InChIKey: PFFCMVHODHIXCS-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 121.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.51
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-fluoro-N-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-tert-butyl-3-fluoro-N-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 166213457) is 1-tert-butyl-3-fluoro-N-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-tert-butyl-3-fluoro-N-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-tert-butyl-3-fluoro-N-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)N1CCC(F)(C(=O)NCc2cccc(-c3nc(-c4ccncc4)no3)c2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-tert-butyl-3-fluoro-N-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is PFFCMVHODHIXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2.C2HF3O2/c1-22(2,3)29-12-9-23(24,15-29)21(30)26-14-16-5-4-6-18(13-16)20-27-19(28-31-20)17-7-10-25-11-8-17;3-2(4,5)1(6)7/h4-8,10-11,13H,9,12,14-15H2,1-3H3,(H,26,30);(H,6,7).

What are the key properties of 1-tert-butyl-3-fluoro-N-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?

1-tert-butyl-3-fluoro-N-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 537.51 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-fluoro-N-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166213457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).