3-amino-1-[(2S)-2-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid

C25H24F6N4O4 — CID 143151390

IUPAC3-amino-1-[(2S)-2-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid
SMILESNC(CC(=O)N1CCC[C@H]1Cc1nc(-c2cc(F)cc(F)c2)no1)Cc1ccccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23F3N4O2.C2HF3O2/c24-16-8-15(9-17(25)11-16)23-28-21(32-29-23)13-19-5-3-7-30(19)22(31)12-18(27)10-14-4-1-2-6-20(14)26;3-2(4,5)1(6)7/h1-2,4,6,8-9,11,18-19H,3,5,7,10,12-13,27H2;(H,6,7)/t18?,19-;/m0./s1
InChIKeyDJVGFVCKVOUGLR-DSJAQNLYSA-N
MW558.48 g/mol
LogP4.28
Rot. Bonds7

About 3-amino-1-[(2S)-2-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid

3-amino-1-[(2S)-2-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 143151390) has the molecular formula C25H24F6N4O4 and a molecular weight of 558.48 g/mol. Its IUPAC name is 3-amino-1-[(2S)-2-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-amino-1-[(2S)-2-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid
PubChem CID143151390
Molecular FormulaC25H24F6N4O4
Molecular Weight558.48 g/mol
Exact Mass558.17
IUPAC Name3-amino-1-[(2S)-2-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid
SMILESNC(CC(=O)N1CCC[C@H]1Cc1nc(-c2cc(F)cc(F)c2)no1)Cc1ccccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23F3N4O2.C2HF3O2/c24-16-8-15(9-17(25)11-16)23-28-21(32-29-23)13-19-5-3-7-30(19)22(31)12-18(27)10-14-4-1-2-6-20(14)26;3-2(4,5)1(6)7/h1-2,4,6,8-9,11,18-19H,3,5,7,10,12-13,27H2;(H,6,7)/t18?,19-;/m0./s1
InChIKeyDJVGFVCKVOUGLR-DSJAQNLYSA-N
XLogP4.28
TPSA122.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.48
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(2S)-2-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-amino-1-[(2S)-2-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid (CID 143151390) is 3-amino-1-[(2S)-2-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-amino-1-[(2S)-2-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-amino-1-[(2S)-2-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid is NC(CC(=O)N1CCC[C@H]1Cc1nc(-c2cc(F)cc(F)c2)no1)Cc1ccccc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-amino-1-[(2S)-2-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is DJVGFVCKVOUGLR-DSJAQNLYSA-N. The full InChI is InChI=1S/C23H23F3N4O2.C2HF3O2/c24-16-8-15(9-17(25)11-16)23-28-21(32-29-23)13-19-5-3-7-30(19)22(31)12-18(27)10-14-4-1-2-6-20(14)26;3-2(4,5)1(6)7/h1-2,4,6,8-9,11,18-19H,3,5,7,10,12-13,27H2;(H,6,7)/t18?,19-;/m0./s1.
What are the key properties of 3-amino-1-[(2S)-2-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid?
3-amino-1-[(2S)-2-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 558.48 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(2S)-2-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 143151390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).