2-(3-fluorophenyl)-1-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]ethanone

C20H19FN4O — CID 87052263

IUPAC2-(3-fluorophenyl)-1-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1cccc(F)c1)N1CCC(n2cnnc2-c2ccccc2)C1
InChIInChI=1S/C20H19FN4O/c21-17-8-4-5-15(11-17)12-19(26)24-10-9-18(13-24)25-14-22-23-20(25)16-6-2-1-3-7-16/h1-8,11,14,18H,9-10,12-13H2
InChIKeyAXZYYDHMGBENOI-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.10
Rot. Bonds4

About 2-(3-fluorophenyl)-1-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]ethanone

2-(3-fluorophenyl)-1-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 87052263) has the molecular formula C20H19FN4O and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID87052263
Molecular FormulaC20H19FN4O
Molecular Weight350.40 g/mol
Exact Mass350.15
IUPAC Name2-(3-fluorophenyl)-1-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1cccc(F)c1)N1CCC(n2cnnc2-c2ccccc2)C1
InChIInChI=1S/C20H19FN4O/c21-17-8-4-5-15(11-17)12-19(26)24-10-9-18(13-24)25-14-22-23-20(25)16-6-2-1-3-7-16/h1-8,11,14,18H,9-10,12-13H2
InChIKeyAXZYYDHMGBENOI-UHFFFAOYSA-N
XLogP3.10
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]ethanone (CID 87052263) is 2-(3-fluorophenyl)-1-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]ethanone is O=C(Cc1cccc(F)c1)N1CCC(n2cnnc2-c2ccccc2)C1.
What is the InChIKey of 2-(3-fluorophenyl)-1-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is AXZYYDHMGBENOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O/c21-17-8-4-5-15(11-17)12-19(26)24-10-9-18(13-24)25-14-22-23-20(25)16-6-2-1-3-7-16/h1-8,11,14,18H,9-10,12-13H2.
What are the key properties of 2-(3-fluorophenyl)-1-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]ethanone?
2-(3-fluorophenyl)-1-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 350.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 87052263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).