[(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

C20H18F3N5O3 — CID 99994105

IUPAC[(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1CCC[C@@H](Cc2nc(-c3cnccn3)no2)C1
InChIInChI=1S/C20H18F3N5O3/c21-20(22,23)30-15-5-3-14(4-6-15)19(29)28-9-1-2-13(12-28)10-17-26-18(27-31-17)16-11-24-7-8-25-16/h3-8,11,13H,1-2,9-10,12H2/t13-/m0/s1
InChIKeyIKIQAJYPMPKSHW-ZDUSSCGKSA-N
MW433.39 g/mol
LogP3.52
Rot. Bonds5

About [(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

[(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 99994105) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is [(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID99994105
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC Name[(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1CCC[C@@H](Cc2nc(-c3cnccn3)no2)C1
InChIInChI=1S/C20H18F3N5O3/c21-20(22,23)30-15-5-3-14(4-6-15)19(29)28-9-1-2-13(12-28)10-17-26-18(27-31-17)16-11-24-7-8-25-16/h3-8,11,13H,1-2,9-10,12H2/t13-/m0/s1
InChIKeyIKIQAJYPMPKSHW-ZDUSSCGKSA-N
XLogP3.52
TPSA94.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 86266045
(3,4-difluorophenyl)-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90642211
4-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]benzonitrile
CID 90642279
1,3-benzothiazol-6-yl-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 99993802
1-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 90642368
naphthalen-1-yl-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90642217
[(3S)-oxolan-3-yl]-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 99994207
(5-chlorothiophen-2-yl)-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 99994075
(5-methoxy-1-benzofuran-2-yl)-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90642369
N-propan-2-yl-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
CID 90642397
(2-methyl-1,3-thiazol-4-yl)-[(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 99993788
1H-indol-2-yl-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 99993764

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 99994105) is [(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is O=C(c1ccc(OC(F)(F)F)cc1)N1CCC[C@@H](Cc2nc(-c3cnccn3)no2)C1.
What is the InChIKey of [(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is IKIQAJYPMPKSHW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c21-20(22,23)30-15-5-3-14(4-6-15)19(29)28-9-1-2-13(12-28)10-17-26-18(27-31-17)16-11-24-7-8-25-16/h3-8,11,13H,1-2,9-10,12H2/t13-/m0/s1.
What are the key properties of [(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 433.39 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 99994105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).