[4-(2-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone

C21H19FN4O3 — CID 91121539

IUPAC[4-(2-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone
SMILESCONC1=CN(C(=O)c2ccc(-c3ccccc3F)cc2)[C@H](c2nc(C)no2)C1
InChIInChI=1S/C21H19FN4O3/c1-13-23-20(29-24-13)19-11-16(25-28-2)12-26(19)21(27)15-9-7-14(8-10-15)17-5-3-4-6-18(17)22/h3-10,12,19,25H,11H2,1-2H3/t19-/m0/s1
InChIKeyMIXUMQKFQRSGLE-IBGZPJMESA-N
MW394.41 g/mol
LogP3.76
Rot. Bonds5

About [4-(2-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone

[4-(2-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone (PubChem CID 91121539) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is [4-(2-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone
PubChem CID91121539
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name[4-(2-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone
SMILESCONC1=CN(C(=O)c2ccc(-c3ccccc3F)cc2)[C@H](c2nc(C)no2)C1
InChIInChI=1S/C21H19FN4O3/c1-13-23-20(29-24-13)19-11-16(25-28-2)12-26(19)21(27)15-9-7-14(8-10-15)17-5-3-4-6-18(17)22/h3-10,12,19,25H,11H2,1-2H3/t19-/m0/s1
InChIKeyMIXUMQKFQRSGLE-IBGZPJMESA-N
XLogP3.76
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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
[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-(4-phenylphenyl)methanone
CID 91190972
1-[4-[3-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 90893979
[4-(methoxyamino)-2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydropyrrol-1-yl]-(4-phenylphenyl)methanone
CID 91167290
[4-(4-fluorophenyl)phenyl]-[(4E)-4-methoxyimino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 21061475
methyl 4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]benzoate
CID 46115400
[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(4-phenylphenyl)methanone
CID 47061019
[2-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone
CID 72807488
(2-fluorophenyl)-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 92956297
(2-fluorophenyl)-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 42760418
methyl 4-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate
CID 100756690
(2-chloro-6-fluorophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 56730024

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone?
The IUPAC name of [4-(2-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone (CID 91121539) is [4-(2-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone.
What is the SMILES notation for [4-(2-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone?
The canonical SMILES for [4-(2-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone is CONC1=CN(C(=O)c2ccc(-c3ccccc3F)cc2)[C@H](c2nc(C)no2)C1.
What is the InChIKey of [4-(2-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone?
The InChIKey is MIXUMQKFQRSGLE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-13-23-20(29-24-13)19-11-16(25-28-2)12-26(19)21(27)15-9-7-14(8-10-15)17-5-3-4-6-18(17)22/h3-10,12,19,25H,11H2,1-2H3/t19-/m0/s1.
What are the key properties of [4-(2-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone?
[4-(2-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone has a molecular weight of 394.41 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone is sourced from PubChem (CID 91121539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).