(2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one

C17H19F3N4O4S — CID 23645696

IUPAC(2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one
SMILESC[C@H](c1nc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)no1)[C@H](N)C(=O)N1CCCC1
InChIInChI=1S/C17H19F3N4O4S/c1-10(13(21)16(25)24-8-2-3-9-24)15-22-14(23-28-15)11-4-6-12(7-5-11)29(26,27)17(18,19)20/h4-7,10,13H,2-3,8-9,21H2,1H3/t10-,13-/m0/s1
InChIKeyRBNFQFGZRDJXCB-GWCFXTLKSA-N
MW432.42 g/mol
LogP2.08
Rot. Bonds5

About (2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one

(2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one (PubChem CID 23645696) has the molecular formula C17H19F3N4O4S and a molecular weight of 432.42 g/mol. Its IUPAC name is (2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one
PubChem CID23645696
Molecular FormulaC17H19F3N4O4S
Molecular Weight432.42 g/mol
Exact Mass432.11
IUPAC Name(2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one
SMILESC[C@H](c1nc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)no1)[C@H](N)C(=O)N1CCCC1
InChIInChI=1S/C17H19F3N4O4S/c1-10(13(21)16(25)24-8-2-3-9-24)15-22-14(23-28-15)11-4-6-12(7-5-11)29(26,27)17(18,19)20/h4-7,10,13H,2-3,8-9,21H2,1H3/t10-,13-/m0/s1
InChIKeyRBNFQFGZRDJXCB-GWCFXTLKSA-N
XLogP2.08
TPSA119.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one?
The IUPAC name of (2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one (CID 23645696) is (2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one?
The canonical SMILES for (2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one is C[C@H](c1nc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)no1)[C@H](N)C(=O)N1CCCC1.
What is the InChIKey of (2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one?
The InChIKey is RBNFQFGZRDJXCB-GWCFXTLKSA-N. The full InChI is InChI=1S/C17H19F3N4O4S/c1-10(13(21)16(25)24-8-2-3-9-24)15-22-14(23-28-15)11-4-6-12(7-5-11)29(26,27)17(18,19)20/h4-7,10,13H,2-3,8-9,21H2,1H3/t10-,13-/m0/s1.
What are the key properties of (2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one?
(2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one has a molecular weight of 432.42 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one is sourced from PubChem (CID 23645696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).