2-(2-fluoro-5-methylphenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone

C17H21FN4O3 — CID 128983667

IUPAC2-(2-fluoro-5-methylphenoxy)-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)COc2cc(C)ccc2F)C1
InChIInChI=1S/C17H21FN4O3/c1-11-4-5-13(18)15(6-11)25-9-16(23)22-8-12(24-3)7-14(22)17-20-19-10-21(17)2/h4-6,10,12,14H,7-9H2,1-3H3/t12-,14+/m1/s1
InChIKeyCWVHOAMMTFJSKX-OCCSQVGLSA-N
MW348.38 g/mol
LogP1.63
Rot. Bonds5

About 2-(2-fluoro-5-methylphenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone

2-(2-fluoro-5-methylphenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone (PubChem CID 128983667) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-(2-fluoro-5-methylphenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluoro-5-methylphenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
PubChem CID128983667
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Name2-(2-fluoro-5-methylphenoxy)-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)COc2cc(C)ccc2F)C1
InChIInChI=1S/C17H21FN4O3/c1-11-4-5-13(18)15(6-11)25-9-16(23)22-8-12(24-3)7-14(22)17-20-19-10-21(17)2/h4-6,10,12,14H,7-9H2,1-3H3/t12-,14+/m1/s1
InChIKeyCWVHOAMMTFJSKX-OCCSQVGLSA-N
XLogP1.63
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-5-methylphenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-fluoro-5-methylphenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone (CID 128983667) is 2-(2-fluoro-5-methylphenoxy)-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-(2-fluoro-5-methylphenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-fluoro-5-methylphenoxy)-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)COc2cc(C)ccc2F)C1.
What is the InChIKey of 2-(2-fluoro-5-methylphenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is CWVHOAMMTFJSKX-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-11-4-5-13(18)15(6-11)25-9-16(23)22-8-12(24-3)7-14(22)17-20-19-10-21(17)2/h4-6,10,12,14H,7-9H2,1-3H3/t12-,14+/m1/s1.
What are the key properties of 2-(2-fluoro-5-methylphenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
2-(2-fluoro-5-methylphenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 348.38 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-5-methylphenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 128983667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).