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

C17H19F3N4O2 — CID 23645690

IUPAC(2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one
SMILESC[C@H](c1nc(-c2ccccc2C(F)(F)F)no1)[C@H](N)C(=O)N1CCCC1
InChIInChI=1S/C17H19F3N4O2/c1-10(13(21)16(25)24-8-4-5-9-24)15-22-14(23-26-15)11-6-2-3-7-12(11)17(18,19)20/h2-3,6-7,10,13H,4-5,8-9,21H2,1H3/t10-,13-/m0/s1
InChIKeyWNDXYCVQSXVZHH-GWCFXTLKSA-N
MW368.36 g/mol
LogP2.81
Rot. Bonds4

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

(2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one (PubChem CID 23645690) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is (2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one
PubChem CID23645690
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Name(2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one
SMILESC[C@H](c1nc(-c2ccccc2C(F)(F)F)no1)[C@H](N)C(=O)N1CCCC1
InChIInChI=1S/C17H19F3N4O2/c1-10(13(21)16(25)24-8-4-5-9-24)15-22-14(23-26-15)11-6-2-3-7-12(11)17(18,19)20/h2-3,6-7,10,13H,4-5,8-9,21H2,1H3/t10-,13-/m0/s1
InChIKeyWNDXYCVQSXVZHH-GWCFXTLKSA-N
XLogP2.81
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one?
The IUPAC name of (2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one (CID 23645690) is (2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[2-(trifluoromethyl)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-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one?
The canonical SMILES for (2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one is C[C@H](c1nc(-c2ccccc2C(F)(F)F)no1)[C@H](N)C(=O)N1CCCC1.
What is the InChIKey of (2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one?
The InChIKey is WNDXYCVQSXVZHH-GWCFXTLKSA-N. The full InChI is InChI=1S/C17H19F3N4O2/c1-10(13(21)16(25)24-8-4-5-9-24)15-22-14(23-26-15)11-6-2-3-7-12(11)17(18,19)20/h2-3,6-7,10,13H,4-5,8-9,21H2,1H3/t10-,13-/m0/s1.
What are the key properties of (2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one?
(2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one has a molecular weight of 368.36 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-1-pyrrolidin-1-yl-3-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one is sourced from PubChem (CID 23645690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).