(2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

C22H24BrF3N4O4 — CID 142572680

IUPAC(2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
SMILESCc1cc([C@@H](C(=O)N2C[C@H](O)C[C@H]2C2=NC(c3ccc(Br)cc3)(C(F)(F)F)ON2)C(C)C)on1
InChIInChI=1S/C22H24BrF3N4O4/c1-11(2)18(17-8-12(3)28-33-17)20(32)30-10-15(31)9-16(30)19-27-21(34-29-19,22(24,25)26)13-4-6-14(23)7-5-13/h4-8,11,15-16,18,31H,9-10H2,1-3H3,(H,27,29)/t15-,16+,18+,21?/m1/s1
InChIKeyQYHDCFRWZLANQW-JFXSJQBISA-N
MW545.36 g/mol
LogP3.80
Rot. Bonds5

About (2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

(2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (PubChem CID 142572680) has the molecular formula C22H24BrF3N4O4 and a molecular weight of 545.36 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
PubChem CID142572680
Molecular FormulaC22H24BrF3N4O4
Molecular Weight545.36 g/mol
Exact Mass544.09
IUPAC Name(2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
SMILESCc1cc([C@@H](C(=O)N2C[C@H](O)C[C@H]2C2=NC(c3ccc(Br)cc3)(C(F)(F)F)ON2)C(C)C)on1
InChIInChI=1S/C22H24BrF3N4O4/c1-11(2)18(17-8-12(3)28-33-17)20(32)30-10-15(31)9-16(30)19-27-21(34-29-19,22(24,25)26)13-4-6-14(23)7-5-13/h4-8,11,15-16,18,31H,9-10H2,1-3H3,(H,27,29)/t15-,16+,18+,21?/m1/s1
InChIKeyQYHDCFRWZLANQW-JFXSJQBISA-N
XLogP3.80
TPSA100.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.36
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The IUPAC name of (2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (CID 142572680) is (2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.
What is the SMILES notation for (2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The canonical SMILES for (2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is Cc1cc([C@@H](C(=O)N2C[C@H](O)C[C@H]2C2=NC(c3ccc(Br)cc3)(C(F)(F)F)ON2)C(C)C)on1.
What is the InChIKey of (2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The InChIKey is QYHDCFRWZLANQW-JFXSJQBISA-N. The full InChI is InChI=1S/C22H24BrF3N4O4/c1-11(2)18(17-8-12(3)28-33-17)20(32)30-10-15(31)9-16(30)19-27-21(34-29-19,22(24,25)26)13-4-6-14(23)7-5-13/h4-8,11,15-16,18,31H,9-10H2,1-3H3,(H,27,29)/t15-,16+,18+,21?/m1/s1.
What are the key properties of (2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
(2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one has a molecular weight of 545.36 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is sourced from PubChem (CID 142572680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).