(2-chloro-5-fluorophenyl)-[(3S)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone

C21H19ClFN3O3 — CID 95094792

IUPAC(2-chloro-5-fluorophenyl)-[(3S)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
SMILESCOc1ccccc1-c1nc([C@H]2CCCN(C(=O)c3cc(F)ccc3Cl)C2)no1
InChIInChI=1S/C21H19ClFN3O3/c1-28-18-7-3-2-6-15(18)20-24-19(25-29-20)13-5-4-10-26(12-13)21(27)16-11-14(23)8-9-17(16)22/h2-3,6-9,11,13H,4-5,10,12H2,1H3/t13-/m0/s1
InChIKeyGVVYQSDIYHWGEW-ZDUSSCGKSA-N
MW415.85 g/mol
LogP4.56
Rot. Bonds4

About (2-chloro-5-fluorophenyl)-[(3S)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone

(2-chloro-5-fluorophenyl)-[(3S)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone (PubChem CID 95094792) has the molecular formula C21H19ClFN3O3 and a molecular weight of 415.85 g/mol. Its IUPAC name is (2-chloro-5-fluorophenyl)-[(3S)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-fluorophenyl)-[(3S)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
PubChem CID95094792
Molecular FormulaC21H19ClFN3O3
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC Name(2-chloro-5-fluorophenyl)-[(3S)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
SMILESCOc1ccccc1-c1nc([C@H]2CCCN(C(=O)c3cc(F)ccc3Cl)C2)no1
InChIInChI=1S/C21H19ClFN3O3/c1-28-18-7-3-2-6-15(18)20-24-19(25-29-20)13-5-4-10-26(12-13)21(27)16-11-14(23)8-9-17(16)22/h2-3,6-9,11,13H,4-5,10,12H2,1H3/t13-/m0/s1
InChIKeyGVVYQSDIYHWGEW-ZDUSSCGKSA-N
XLogP4.56
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-dimethoxyphenyl)-[(3R)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
CID 95094815
[3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-(1-methylindazol-3-yl)methanone
CID 53140931
[3-[5-(2-ethenylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-(4-fluoro-2-methylphenyl)methanone
CID 143331226
2-(3-chloro-4-methoxyphenyl)-1-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone
CID 53121898
[2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 1249644
[3-[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 91907871
3-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]benzonitrile
CID 53121895
(2,5-difluorophenyl)-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
CID 53121835
[3-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-(2-fluorophenyl)methanone
CID 91918537
[3-[(3S)-1-(4-fluorobenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-phenylmethanone
CID 59140444
(4-fluoro-2-methylphenyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone;(6-fluoro-3-pyridinyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
CID 158731136
(2,4-dimethoxyphenyl)-[3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
CID 91918435

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-fluorophenyl)-[(3S)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-chloro-5-fluorophenyl)-[(3S)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone (CID 95094792) is (2-chloro-5-fluorophenyl)-[(3S)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-fluorophenyl)-[(3S)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-fluorophenyl)-[(3S)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone is COc1ccccc1-c1nc([C@H]2CCCN(C(=O)c3cc(F)ccc3Cl)C2)no1.
What is the InChIKey of (2-chloro-5-fluorophenyl)-[(3S)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is GVVYQSDIYHWGEW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19ClFN3O3/c1-28-18-7-3-2-6-15(18)20-24-19(25-29-20)13-5-4-10-26(12-13)21(27)16-11-14(23)8-9-17(16)22/h2-3,6-9,11,13H,4-5,10,12H2,1H3/t13-/m0/s1.
What are the key properties of (2-chloro-5-fluorophenyl)-[(3S)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
(2-chloro-5-fluorophenyl)-[(3S)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 415.85 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-fluorophenyl)-[(3S)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 95094792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).