2-(3-fluorophenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone

C16H19FN4O3 — CID 128983655

IUPAC2-(3-fluorophenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(C(=O)COc2cccc(F)c2)C1
InChIInChI=1S/C16H19FN4O3/c1-20-10-18-19-16(20)14-7-13(23-2)8-21(14)15(22)9-24-12-5-3-4-11(17)6-12/h3-6,10,13-14H,7-9H2,1-2H3/t13-,14+/m1/s1
InChIKeyNXVIJFBTQIYSST-KGLIPLIRSA-N
MW334.35 g/mol
LogP1.32
Rot. Bonds5

About 2-(3-fluorophenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone

2-(3-fluorophenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone (PubChem CID 128983655) has the molecular formula C16H19FN4O3 and a molecular weight of 334.35 g/mol. Its IUPAC name is 2-(3-fluorophenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
PubChem CID128983655
Molecular FormulaC16H19FN4O3
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Name2-(3-fluorophenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(C(=O)COc2cccc(F)c2)C1
InChIInChI=1S/C16H19FN4O3/c1-20-10-18-19-16(20)14-7-13(23-2)8-21(14)15(22)9-24-12-5-3-4-11(17)6-12/h3-6,10,13-14H,7-9H2,1-2H3/t13-,14+/m1/s1
InChIKeyNXVIJFBTQIYSST-KGLIPLIRSA-N
XLogP1.32
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-fluorophenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone (CID 128983655) is 2-(3-fluorophenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone is CO[C@@H]1C[C@@H](c2nncn2C)N(C(=O)COc2cccc(F)c2)C1.
What is the InChIKey of 2-(3-fluorophenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is NXVIJFBTQIYSST-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H19FN4O3/c1-20-10-18-19-16(20)14-7-13(23-2)8-21(14)15(22)9-24-12-5-3-4-11(17)6-12/h3-6,10,13-14H,7-9H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 2-(3-fluorophenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
2-(3-fluorophenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 334.35 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 128983655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).