3-[3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid

C24H24F4N4O5 — CID 135518358

IUPAC3-[3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid
SMILESC[C@@H](c1ccc(-c2cccc(-c3noc(=O)[nH]3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23FN4O3.C2HF3O2/c1-13(19(24)21(28)27-10-9-18(23)12-27)14-5-7-15(8-6-14)16-3-2-4-17(11-16)20-25-22(29)30-26-20;3-2(4,5)1(6)7/h2-8,11,13,18-19H,9-10,12,24H2,1H3,(H,25,26,29);(H,6,7)/t13-,18-,19-;/m0./s1
InChIKeyJBKHAQYLKBWMEJ-KHMBKLQOSA-N
MW524.47 g/mol
LogP3.33
Rot. Bonds5

About 3-[3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid

3-[3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid (PubChem CID 135518358) has the molecular formula C24H24F4N4O5 and a molecular weight of 524.47 g/mol. Its IUPAC name is 3-[3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid
PubChem CID135518358
Molecular FormulaC24H24F4N4O5
Molecular Weight524.47 g/mol
Exact Mass524.17
IUPAC Name3-[3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid
SMILESC[C@@H](c1ccc(-c2cccc(-c3noc(=O)[nH]3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23FN4O3.C2HF3O2/c1-13(19(24)21(28)27-10-9-18(23)12-27)14-5-7-15(8-6-14)16-3-2-4-17(11-16)20-25-22(29)30-26-20;3-2(4,5)1(6)7/h2-8,11,13,18-19H,9-10,12,24H2,1H3,(H,25,26,29);(H,6,7)/t13-,18-,19-;/m0./s1
InChIKeyJBKHAQYLKBWMEJ-KHMBKLQOSA-N
XLogP3.33
TPSA142.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.47
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid (CID 135518358) is 3-[3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid is C[C@@H](c1ccc(-c2cccc(-c3noc(=O)[nH]3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is JBKHAQYLKBWMEJ-KHMBKLQOSA-N. The full InChI is InChI=1S/C22H23FN4O3.C2HF3O2/c1-13(19(24)21(28)27-10-9-18(23)12-27)14-5-7-15(8-6-14)16-3-2-4-17(11-16)20-25-22(29)30-26-20;3-2(4,5)1(6)7/h2-8,11,13,18-19H,9-10,12,24H2,1H3,(H,25,26,29);(H,6,7)/t13-,18-,19-;/m0./s1.
What are the key properties of 3-[3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid?
3-[3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 524.47 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135518358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).