2-[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide

C17H16F3N3O4 — CID 99632122

IUPAC2-[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)N2C[C@@H](O)C[C@H]2c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C17H16F3N3O4/c1-9-5-14(22-27-9)21-15(25)16(26)23-8-12(24)7-13(23)10-3-2-4-11(6-10)17(18,19)20/h2-6,12-13,24H,7-8H2,1H3,(H,21,22,25)/t12-,13-/m0/s1
InChIKeyZKERLEIJHURFCI-STQMWFEESA-N
MW383.33 g/mol
LogP2.27
Rot. Bonds2

About 2-[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide

2-[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide (PubChem CID 99632122) has the molecular formula C17H16F3N3O4 and a molecular weight of 383.33 g/mol. Its IUPAC name is 2-[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
PubChem CID99632122
Molecular FormulaC17H16F3N3O4
Molecular Weight383.33 g/mol
Exact Mass383.11
IUPAC Name2-[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)N2C[C@@H](O)C[C@H]2c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C17H16F3N3O4/c1-9-5-14(22-27-9)21-15(25)16(26)23-8-12(24)7-13(23)10-3-2-4-11(6-10)17(18,19)20/h2-6,12-13,24H,7-8H2,1H3,(H,21,22,25)/t12-,13-/m0/s1
InChIKeyZKERLEIJHURFCI-STQMWFEESA-N
XLogP2.27
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide?
The IUPAC name of 2-[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide (CID 99632122) is 2-[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide.
What is the SMILES notation for 2-[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide?
The canonical SMILES for 2-[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide is Cc1cc(NC(=O)C(=O)N2C[C@@H](O)C[C@H]2c2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of 2-[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide?
The InChIKey is ZKERLEIJHURFCI-STQMWFEESA-N. The full InChI is InChI=1S/C17H16F3N3O4/c1-9-5-14(22-27-9)21-15(25)16(26)23-8-12(24)7-13(23)10-3-2-4-11(6-10)17(18,19)20/h2-6,12-13,24H,7-8H2,1H3,(H,21,22,25)/t12-,13-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide?
2-[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide has a molecular weight of 383.33 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide is sourced from PubChem (CID 99632122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).