3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzamide

C21H24FN3O2 — CID 10406789

IUPAC3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzamide
SMILESC[C@@H](c1ccc(-c2cccc(C(N)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H24FN3O2/c1-13(19(23)21(27)25-10-9-18(22)12-25)14-5-7-15(8-6-14)16-3-2-4-17(11-16)20(24)26/h2-8,11,13,18-19H,9-10,12,23H2,1H3,(H2,24,26)/t13-,18-,19-/m0/s1
InChIKeyYGAZXKNSNKIHFM-AGRHKRQWSA-N
MW369.44 g/mol
LogP2.45
Rot. Bonds5

About 3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzamide

3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzamide (PubChem CID 10406789) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is 3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzamide
PubChem CID10406789
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzamide
SMILESC[C@@H](c1ccc(-c2cccc(C(N)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H24FN3O2/c1-13(19(23)21(27)25-10-9-18(22)12-25)14-5-7-15(8-6-14)16-3-2-4-17(11-16)20(24)26/h2-8,11,13,18-19H,9-10,12,23H2,1H3,(H2,24,26)/t13-,18-,19-/m0/s1
InChIKeyYGAZXKNSNKIHFM-AGRHKRQWSA-N
XLogP2.45
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzamide?
The IUPAC name of 3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzamide (CID 10406789) is 3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzamide.
What is the SMILES notation for 3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzamide?
The canonical SMILES for 3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzamide is C[C@@H](c1ccc(-c2cccc(C(N)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of 3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzamide?
The InChIKey is YGAZXKNSNKIHFM-AGRHKRQWSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-13(19(23)21(27)25-10-9-18(22)12-25)14-5-7-15(8-6-14)16-3-2-4-17(11-16)20(24)26/h2-8,11,13,18-19H,9-10,12,23H2,1H3,(H2,24,26)/t13-,18-,19-/m0/s1.
What are the key properties of 3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzamide?
3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzamide has a molecular weight of 369.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzamide is sourced from PubChem (CID 10406789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).