[(3S)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C22H21F3N4O2 — CID 99993534

IUPAC[(3S)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1ccccc1-c1noc(C[C@@H]2CCCN(C(=O)c3ccc(C(F)(F)F)nc3)C2)n1
InChIInChI=1S/C22H21F3N4O2/c1-14-5-2-3-7-17(14)20-27-19(31-28-20)11-15-6-4-10-29(13-15)21(30)16-8-9-18(26-12-16)22(23,24)25/h2-3,5,7-9,12,15H,4,6,10-11,13H2,1H3/t15-/m0/s1
InChIKeyNCUCNQCLXRCKKK-HNNXBMFYSA-N
MW430.43 g/mol
LogP4.55
Rot. Bonds4

About [(3S)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[(3S)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 99993534) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is [(3S)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID99993534
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name[(3S)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1ccccc1-c1noc(C[C@@H]2CCCN(C(=O)c3ccc(C(F)(F)F)nc3)C2)n1
InChIInChI=1S/C22H21F3N4O2/c1-14-5-2-3-7-17(14)20-27-19(31-28-20)11-15-6-4-10-29(13-15)21(30)16-8-9-18(26-12-16)22(23,24)25/h2-3,5,7-9,12,15H,4,6,10-11,13H2,1H3/t15-/m0/s1
InChIKeyNCUCNQCLXRCKKK-HNNXBMFYSA-N
XLogP4.55
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
CID 90642014
[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 91628654
2,1,3-benzothiadiazol-5-yl-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
CID 90641948
[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 90641947
3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 90642052
[(3R)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 99993504
[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 90641934
1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 90641913
[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 90641830
[(3R)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 99992213
(5-chloro-2-methoxyphenyl)-[(3R)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
CID 99993374

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(3S)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 99993534) is [(3S)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(3S)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(3S)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is Cc1ccccc1-c1noc(C[C@@H]2CCCN(C(=O)c3ccc(C(F)(F)F)nc3)C2)n1.
What is the InChIKey of [(3S)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is NCUCNQCLXRCKKK-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-14-5-2-3-7-17(14)20-27-19(31-28-20)11-15-6-4-10-29(13-15)21(30)16-8-9-18(26-12-16)22(23,24)25/h2-3,5,7-9,12,15H,4,6,10-11,13H2,1H3/t15-/m0/s1.
What are the key properties of [(3S)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[(3S)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 430.43 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 99993534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).