[4-(4-fluorophenyl)phenyl]-[(4E)-4-methoxyimino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone

C21H19FN4O3 — CID 21061475

IUPAC[4-(4-fluorophenyl)phenyl]-[(4E)-4-methoxyimino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCO/N=C1\CC(c2nc(C)no2)N(C(=O)c2ccc(-c3ccc(F)cc3)cc2)C1
InChIInChI=1S/C21H19FN4O3/c1-13-23-20(29-24-13)19-11-18(25-28-2)12-26(19)21(27)16-5-3-14(4-6-16)15-7-9-17(22)10-8-15/h3-10,19H,11-12H2,1-2H3/b25-18+
InChIKeyZVBHANNKVSHNDK-XIEYBQDHSA-N
MW394.41 g/mol
LogP3.77
Rot. Bonds4

About [4-(4-fluorophenyl)phenyl]-[(4E)-4-methoxyimino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone

[4-(4-fluorophenyl)phenyl]-[(4E)-4-methoxyimino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 21061475) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is [4-(4-fluorophenyl)phenyl]-[(4E)-4-methoxyimino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)phenyl]-[(4E)-4-methoxyimino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID21061475
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name[4-(4-fluorophenyl)phenyl]-[(4E)-4-methoxyimino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCO/N=C1\CC(c2nc(C)no2)N(C(=O)c2ccc(-c3ccc(F)cc3)cc2)C1
InChIInChI=1S/C21H19FN4O3/c1-13-23-20(29-24-13)19-11-18(25-28-2)12-26(19)21(27)16-5-3-14(4-6-16)15-7-9-17(22)10-8-15/h3-10,19H,11-12H2,1-2H3/b25-18+
InChIKeyZVBHANNKVSHNDK-XIEYBQDHSA-N
XLogP3.77
TPSA80.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S,4E)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 10110957
[(2S)-4-methoxyimino-2-[3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58714514
[2-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone
CID 72807488
[(2S,4E)-4-methoxyimino-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 10139320
[(2S,4Z)-4-methoxyimino-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58714570
[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 7271165
(4-fluorophenyl)-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 4258624
[(2S,4E)-2-(5-ethenyl-1,2,4-oxadiazol-3-yl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 10293622
[4-(2-chloro-4-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone
CID 90953647
N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]formamide
CID 58714548
2-(dimethylamino)-N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 58714590
[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 90564141

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)phenyl]-[(4E)-4-methoxyimino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(4-fluorophenyl)phenyl]-[(4E)-4-methoxyimino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone (CID 21061475) is [4-(4-fluorophenyl)phenyl]-[(4E)-4-methoxyimino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(4-fluorophenyl)phenyl]-[(4E)-4-methoxyimino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(4-fluorophenyl)phenyl]-[(4E)-4-methoxyimino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone is CO/N=C1\CC(c2nc(C)no2)N(C(=O)c2ccc(-c3ccc(F)cc3)cc2)C1.
What is the InChIKey of [4-(4-fluorophenyl)phenyl]-[(4E)-4-methoxyimino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is ZVBHANNKVSHNDK-XIEYBQDHSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-13-23-20(29-24-13)19-11-18(25-28-2)12-26(19)21(27)16-5-3-14(4-6-16)15-7-9-17(22)10-8-15/h3-10,19H,11-12H2,1-2H3/b25-18+.
What are the key properties of [4-(4-fluorophenyl)phenyl]-[(4E)-4-methoxyimino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
[4-(4-fluorophenyl)phenyl]-[(4E)-4-methoxyimino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 394.41 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)phenyl]-[(4E)-4-methoxyimino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 21061475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).