(3S)-1-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one

C21H22FN3O3 — CID 58403031

IUPAC(3S)-1-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESCc1noc([C@@H](C)CC(=O)c2cnc(OC(C)C)c(-c3ccc(F)cc3)c2)n1
InChIInChI=1S/C21H22FN3O3/c1-12(2)27-21-18(15-5-7-17(22)8-6-15)10-16(11-23-21)19(26)9-13(3)20-24-14(4)25-28-20/h5-8,10-13H,9H2,1-4H3/t13-/m0/s1
InChIKeyASPTUXLUADSIDG-ZDUSSCGKSA-N
MW383.42 g/mol
LogP4.74
Rot. Bonds7

About (3S)-1-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one

(3S)-1-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one (PubChem CID 58403031) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is (3S)-1-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one.

Molecular Properties

Compound Name(3S)-1-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
PubChem CID58403031
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name(3S)-1-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESCc1noc([C@@H](C)CC(=O)c2cnc(OC(C)C)c(-c3ccc(F)cc3)c2)n1
InChIInChI=1S/C21H22FN3O3/c1-12(2)27-21-18(15-5-7-17(22)8-6-15)10-16(11-23-21)19(26)9-13(3)20-24-14(4)25-28-20/h5-8,10-13H,9H2,1-4H3/t13-/m0/s1
InChIKeyASPTUXLUADSIDG-ZDUSSCGKSA-N
XLogP4.74
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl ether
CID 845667
3-(4-(5-(6-Isopropoxypyridin-3-yl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 44412659
3-(2-Ethoxy-6-phenylpyridin-3-yl)-5-pyridin-3-yl-1,2,4-oxadiazole
CID 653342
5-(3-Methyl-[1,2,4]oxadiazol-5-yl)-2-(5-methyl-3-phenyl-isoxazol-4-ylmethoxy)-pyridine
CID 42630045
US11066396, Example 459
CID 132258406
US9546152, example 58
CID 74222939
3-[5-(4-Butoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine
CID 2208252
2-(2-Fluorophenyl)-1-(3-{4-[5-(pyridin-3-YL)-1,2,4-oxadiazol-3-YL]phenoxy}azetidin-1-YL)ethan-1-one
CID 124042768
5-[4-(2-Methylpropoxy)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 2995452
5-(4-Propoxyphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 6463896
5-(3-Ethoxyphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 25110158
5-(3-Ethoxyphenyl)-3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazole
CID 25110236

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The IUPAC name of (3S)-1-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one (CID 58403031) is (3S)-1-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one.
What is the SMILES notation for (3S)-1-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The canonical SMILES for (3S)-1-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one is Cc1noc([C@@H](C)CC(=O)c2cnc(OC(C)C)c(-c3ccc(F)cc3)c2)n1.
What is the InChIKey of (3S)-1-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The InChIKey is ASPTUXLUADSIDG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-12(2)27-21-18(15-5-7-17(22)8-6-15)10-16(11-23-21)19(26)9-13(3)20-24-14(4)25-28-20/h5-8,10-13H,9H2,1-4H3/t13-/m0/s1.
What are the key properties of (3S)-1-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one?
(3S)-1-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one has a molecular weight of 383.42 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one is sourced from PubChem (CID 58403031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).