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

C18H17F3N6O3 — CID 91908526

IUPAC[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCc1noc(-c2cn(C3CCCN(C(=O)c4ccc(OC(F)(F)F)cc4)C3)nn2)n1
InChIInChI=1S/C18H17F3N6O3/c1-11-22-16(30-24-11)15-10-27(25-23-15)13-3-2-8-26(9-13)17(28)12-4-6-14(7-5-12)29-18(19,20)21/h4-7,10,13H,2-3,8-9H2,1H3
InChIKeyIJPUSXFCIGWJRF-UHFFFAOYSA-N
MW422.37 g/mol
LogP3.01
Rot. Bonds4

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

[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 91908526) has the molecular formula C18H17F3N6O3 and a molecular weight of 422.37 g/mol. Its IUPAC name is [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID91908526
Molecular FormulaC18H17F3N6O3
Molecular Weight422.37 g/mol
Exact Mass422.13
IUPAC Name[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCc1noc(-c2cn(C3CCCN(C(=O)c4ccc(OC(F)(F)F)cc4)C3)nn2)n1
InChIInChI=1S/C18H17F3N6O3/c1-11-22-16(30-24-11)15-10-27(25-23-15)13-3-2-8-26(9-13)17(28)12-4-6-14(7-5-12)29-18(19,20)21/h4-7,10,13H,2-3,8-9H2,1H3
InChIKeyIJPUSXFCIGWJRF-UHFFFAOYSA-N
XLogP3.01
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-cyclopropyl-4-(4-((5-methyl-3-(3-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazol-5-yl)-1H-pyrazol-1-yl)methyl)pyridin-2-yl)piperazine
CID 67377767
[4-[(4-Methoxyphenyl)methyl]piperazin-1-yl]-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanone
CID 168274536
[4-[[4-(Trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanone
CID 168280131
[4-[[4-(2,2,2-Trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-[5-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrazin-2-yl]methanone
CID 168283282
(2-pyridin-2-ylpyridin-3-yl)-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 117870139
[4-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 117870356
[6-methyl-3-(triazol-2-yl)pyridin-2-yl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 117870930
(6-methyl-3-pyrazol-1-ylpyridin-2-yl)-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 117871153
{(S)-2-[3-(2-Difluoromethoxy-pyridin-3-yl)-[1,2,4]oxadiazol-5-yl]-pyrrolidin-1-yl}-(5-methyl-2-[1,2,3]triazol-2-yl-phenyl)-methanone
CID 117871544
[(2S)-2-[3-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 117872087
[2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 117872141
[1-[[4-[5-[4-(2-Fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]methanol
CID 137371311

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 91908526) is [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is Cc1noc(-c2cn(C3CCCN(C(=O)c4ccc(OC(F)(F)F)cc4)C3)nn2)n1.
What is the InChIKey of [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is IJPUSXFCIGWJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O3/c1-11-22-16(30-24-11)15-10-27(25-23-15)13-3-2-8-26(9-13)17(28)12-4-6-14(7-5-12)29-18(19,20)21/h4-7,10,13H,2-3,8-9H2,1H3.
What are the key properties of [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 422.37 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 91908526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).