[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone

C22H20FN3O3 — CID 97332521

IUPAC[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(-c2noc(C3CC3)n2)c1)N1C[C@H](O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H20FN3O3/c23-17-8-6-13(7-9-17)19-11-18(27)12-26(19)22(28)16-3-1-2-15(10-16)20-24-21(29-25-20)14-4-5-14/h1-3,6-10,14,18-19,27H,4-5,11-12H2/t18-,19+/m1/s1
InChIKeyXWHXVQSXWLLEQB-MOPGFXCFSA-N
MW393.42 g/mol
LogP3.70
Rot. Bonds4

About [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone

[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone (PubChem CID 97332521) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
PubChem CID97332521
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(-c2noc(C3CC3)n2)c1)N1C[C@H](O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H20FN3O3/c23-17-8-6-13(7-9-17)19-11-18(27)12-26(19)22(28)16-3-1-2-15(10-16)20-24-21(29-25-20)14-4-5-14/h1-3,6-10,14,18-19,27H,4-5,11-12H2/t18-,19+/m1/s1
InChIKeyXWHXVQSXWLLEQB-MOPGFXCFSA-N
XLogP3.70
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]benzamide
CID 100671757
[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone
CID 100652807
(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 100687469
[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120730321
(3-fluorophenyl)-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 53032681
2-[3-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 129352148
(3-cyclopropyl-1,2-oxazol-5-yl)-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129480656
(3S)-1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]piperidine-3-carboxylic acid
CID 124576703
4-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]benzamide
CID 129352211
(4R)-1-(4-fluorophenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 41015858
N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-(4-fluorophenyl)acetamide
CID 53041733
[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 100671019

Frequently Asked Questions

What is the IUPAC name of [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone (CID 97332521) is [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone is O=C(c1cccc(-c2noc(C3CC3)n2)c1)N1C[C@H](O)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is XWHXVQSXWLLEQB-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H20FN3O3/c23-17-8-6-13(7-9-17)19-11-18(27)12-26(19)22(28)16-3-1-2-15(10-16)20-24-21(29-25-20)14-4-5-14/h1-3,6-10,14,18-19,27H,4-5,11-12H2/t18-,19+/m1/s1.
What are the key properties of [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 393.42 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 97332521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).