3-[(3-fluorophenyl)methyl]-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole

C13H13F2N3O — CID 120893888

IUPAC3-[(3-fluorophenyl)methyl]-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESFc1cccc(Cc2noc([C@H]3C[C@H](F)CN3)n2)c1
InChIInChI=1S/C13H13F2N3O/c14-9-3-1-2-8(4-9)5-12-17-13(19-18-12)11-6-10(15)7-16-11/h1-4,10-11,16H,5-7H2/t10-,11+/m0/s1
InChIKeyNGJZDPBSQIFQJZ-WDEREUQCSA-N
MW265.26 g/mol
LogP2.17
Rot. Bonds3

About 3-[(3-fluorophenyl)methyl]-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole

3-[(3-fluorophenyl)methyl]-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 120893888) has the molecular formula C13H13F2N3O and a molecular weight of 265.26 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID120893888
Molecular FormulaC13H13F2N3O
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name3-[(3-fluorophenyl)methyl]-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESFc1cccc(Cc2noc([C@H]3C[C@H](F)CN3)n2)c1
InChIInChI=1S/C13H13F2N3O/c14-9-3-1-2-8(4-9)5-12-17-13(19-18-12)11-6-10(15)7-16-11/h1-4,10-11,16H,5-7H2/t10-,11+/m0/s1
InChIKeyNGJZDPBSQIFQJZ-WDEREUQCSA-N
XLogP2.17
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5S)-5-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911149
3-[(3-fluorophenyl)methyl]-5-(4-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 114424846
3-[(3-fluorophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900480
3-[(3-fluorophenyl)methyl]-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole;hydrochloride
CID 120893922
5-(3-bicyclo[3.2.1]octanyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
CID 166326629
3-[(3-fluorophenyl)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120893894
3-[(3-fluorophenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780837
3-[(3-fluorophenyl)methyl]-5-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride
CID 120893889
5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-[(3-methylphenyl)methyl]-1,2,4-oxadiazole
CID 103467005
5-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 114350964
(3S,5S)-5-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912207
(3S,5R)-5-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 106812778

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole (CID 120893888) is 3-[(3-fluorophenyl)methyl]-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole is Fc1cccc(Cc2noc([C@H]3C[C@H](F)CN3)n2)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is NGJZDPBSQIFQJZ-WDEREUQCSA-N. The full InChI is InChI=1S/C13H13F2N3O/c14-9-3-1-2-8(4-9)5-12-17-13(19-18-12)11-6-10(15)7-16-11/h1-4,10-11,16H,5-7H2/t10-,11+/m0/s1.
What are the key properties of 3-[(3-fluorophenyl)methyl]-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole?
3-[(3-fluorophenyl)methyl]-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 265.26 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 120893888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).