1-[(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone

C19H19FN6O3 — CID 99757740

IUPAC1-[(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESO=C(COc1ccc(F)cc1)N1CC[C@H](n2cc(-c3nc(C4CC4)no3)nn2)C1
InChIInChI=1S/C19H19FN6O3/c20-13-3-5-15(6-4-13)28-11-17(27)25-8-7-14(9-25)26-10-16(22-24-26)19-21-18(23-29-19)12-1-2-12/h3-6,10,12,14H,1-2,7-9,11H2/t14-/m0/s1
InChIKeySNDJTYVVTKRHLT-AWEZNQCLSA-N
MW398.40 g/mol
LogP2.20
Rot. Bonds6

About 1-[(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone

1-[(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone (PubChem CID 99757740) has the molecular formula C19H19FN6O3 and a molecular weight of 398.40 g/mol. Its IUPAC name is 1-[(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
PubChem CID99757740
Molecular FormulaC19H19FN6O3
Molecular Weight398.40 g/mol
Exact Mass398.15
IUPAC Name1-[(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESO=C(COc1ccc(F)cc1)N1CC[C@H](n2cc(-c3nc(C4CC4)no3)nn2)C1
InChIInChI=1S/C19H19FN6O3/c20-13-3-5-15(6-4-13)28-11-17(27)25-8-7-14(9-25)26-10-16(22-24-26)19-21-18(23-29-19)12-1-2-12/h3-6,10,12,14H,1-2,7-9,11H2/t14-/m0/s1
InChIKeySNDJTYVVTKRHLT-AWEZNQCLSA-N
XLogP2.20
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-[(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone (CID 99757740) is 1-[(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-[(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone is O=C(COc1ccc(F)cc1)N1CC[C@H](n2cc(-c3nc(C4CC4)no3)nn2)C1.
What is the InChIKey of 1-[(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone?
The InChIKey is SNDJTYVVTKRHLT-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19FN6O3/c20-13-3-5-15(6-4-13)28-11-17(27)25-8-7-14(9-25)26-10-16(22-24-26)19-21-18(23-29-19)12-1-2-12/h3-6,10,12,14H,1-2,7-9,11H2/t14-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone?
1-[(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone has a molecular weight of 398.40 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 99757740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).