4-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzonitrile

C20H16N4O2 — CID 129417421

IUPAC4-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2C[C@H](c3ccccc3)[C@H](c3ncon3)C2)cc1
InChIInChI=1S/C20H16N4O2/c21-10-14-6-8-16(9-7-14)20(25)24-11-17(15-4-2-1-3-5-15)18(12-24)19-22-13-26-23-19/h1-9,13,17-18H,11-12H2/t17-,18-/m1/s1
InChIKeyOOOSDJRRWPWVMN-QZTJIDSGSA-N
MW344.37 g/mol
LogP2.96
Rot. Bonds3

About 4-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzonitrile

4-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzonitrile (PubChem CID 129417421) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzonitrile
PubChem CID129417421
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name4-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2C[C@H](c3ccccc3)[C@H](c3ncon3)C2)cc1
InChIInChI=1S/C20H16N4O2/c21-10-14-6-8-16(9-7-14)20(25)24-11-17(15-4-2-1-3-5-15)18(12-24)19-22-13-26-23-19/h1-9,13,17-18H,11-12H2/t17-,18-/m1/s1
InChIKeyOOOSDJRRWPWVMN-QZTJIDSGSA-N
XLogP2.96
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1H-indol-6-yl-[(3S,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 124760884
(5-methyl-1,2-oxazol-3-yl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 124761202
(2,3-dichlorophenyl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 129417298
(5-methylthiophen-2-yl)-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 124727923
methyl 2-[3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate
CID 121019739
(2,5-dimethylphenyl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 124760633
(3S,4S)-1-(4-cyanobenzoyl)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167357027
(1,1-dioxothiolan-3-yl)-[3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 121181568
(E)-3-(furan-2-yl)-1-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]prop-2-en-1-one
CID 129447752
1-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 129417124
2-(4-fluorophenyl)sulfanyl-1-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]ethanone
CID 129417329
2-(4-fluorophenyl)sulfanyl-1-[(3R,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]ethanone
CID 129417327

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzonitrile (CID 129417421) is 4-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2C[C@H](c3ccccc3)[C@H](c3ncon3)C2)cc1.
What is the InChIKey of 4-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is OOOSDJRRWPWVMN-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H16N4O2/c21-10-14-6-8-16(9-7-14)20(25)24-11-17(15-4-2-1-3-5-15)18(12-24)19-22-13-26-23-19/h1-9,13,17-18H,11-12H2/t17-,18-/m1/s1.
What are the key properties of 4-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzonitrile?
4-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 344.37 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 129417421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).