(2R)-2-(2-fluorophenoxy)-1-[(3S,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]propan-1-one

C22H22FN3O3 — CID 129417576

IUPAC(2R)-2-(2-fluorophenoxy)-1-[(3S,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]propan-1-one
SMILESCc1noc([C@@H]2CN(C(=O)[C@@H](C)Oc3ccccc3F)C[C@H]2c2ccccc2)n1
InChIInChI=1S/C22H22FN3O3/c1-14(28-20-11-7-6-10-19(20)23)22(27)26-12-17(16-8-4-3-5-9-16)18(13-26)21-24-15(2)25-29-21/h3-11,14,17-18H,12-13H2,1-2H3/t14-,17+,18-/m1/s1
InChIKeyPVZCVHZBUQQPHN-FHLIZLRMSA-N
MW395.43 g/mol
LogP3.69
Rot. Bonds5

About (2R)-2-(2-fluorophenoxy)-1-[(3S,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]propan-1-one

(2R)-2-(2-fluorophenoxy)-1-[(3S,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]propan-1-one (PubChem CID 129417576) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is (2R)-2-(2-fluorophenoxy)-1-[(3S,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(2-fluorophenoxy)-1-[(3S,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]propan-1-one
PubChem CID129417576
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name(2R)-2-(2-fluorophenoxy)-1-[(3S,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]propan-1-one
SMILESCc1noc([C@@H]2CN(C(=O)[C@@H](C)Oc3ccccc3F)C[C@H]2c2ccccc2)n1
InChIInChI=1S/C22H22FN3O3/c1-14(28-20-11-7-6-10-19(20)23)22(27)26-12-17(16-8-4-3-5-9-16)18(13-26)21-24-15(2)25-29-21/h3-11,14,17-18H,12-13H2,1-2H3/t14-,17+,18-/m1/s1
InChIKeyPVZCVHZBUQQPHN-FHLIZLRMSA-N
XLogP3.69
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone
CID 129417393
[(3R,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 129416756
(4-methoxyphenyl)-[(3S,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 87051849
(4-methoxyphenyl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 156601842
methyl 4-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate
CID 100756690
[(3R,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 129417214
5-[(3R,4R)-1-(2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 129418097
methyl 2-[[(3R,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidine-1-carbonyl]amino]acetate
CID 124760977
[(3R,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 129418052
[(3S,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 129418054
[(3R,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 124856033
[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 129417122

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-fluorophenoxy)-1-[(3S,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-(2-fluorophenoxy)-1-[(3S,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]propan-1-one (CID 129417576) is (2R)-2-(2-fluorophenoxy)-1-[(3S,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(2-fluorophenoxy)-1-[(3S,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-(2-fluorophenoxy)-1-[(3S,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]propan-1-one is Cc1noc([C@@H]2CN(C(=O)[C@@H](C)Oc3ccccc3F)C[C@H]2c2ccccc2)n1.
What is the InChIKey of (2R)-2-(2-fluorophenoxy)-1-[(3S,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]propan-1-one?
The InChIKey is PVZCVHZBUQQPHN-FHLIZLRMSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-14(28-20-11-7-6-10-19(20)23)22(27)26-12-17(16-8-4-3-5-9-16)18(13-26)21-24-15(2)25-29-21/h3-11,14,17-18H,12-13H2,1-2H3/t14-,17+,18-/m1/s1.
What are the key properties of (2R)-2-(2-fluorophenoxy)-1-[(3S,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]propan-1-one?
(2R)-2-(2-fluorophenoxy)-1-[(3S,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]propan-1-one has a molecular weight of 395.43 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-fluorophenoxy)-1-[(3S,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129417576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).