(4-benzylpiperidin-1-yl)-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone

C17H16F3N5OS — CID 110385043

IUPAC(4-benzylpiperidin-1-yl)-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone
SMILESO=C(c1nn2c(C(F)(F)F)nnc2s1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C17H16F3N5OS/c18-17(19,20)15-21-22-16-25(15)23-13(27-16)14(26)24-8-6-12(7-9-24)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyLKLNPMVYJIISPK-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.30
Rot. Bonds3

About (4-benzylpiperidin-1-yl)-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone

(4-benzylpiperidin-1-yl)-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone (PubChem CID 110385043) has the molecular formula C17H16F3N5OS and a molecular weight of 395.41 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone
PubChem CID110385043
Molecular FormulaC17H16F3N5OS
Molecular Weight395.41 g/mol
Exact Mass395.10
IUPAC Name(4-benzylpiperidin-1-yl)-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone
SMILESO=C(c1nn2c(C(F)(F)F)nnc2s1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C17H16F3N5OS/c18-17(19,20)15-21-22-16-25(15)23-13(27-16)14(26)24-8-6-12(7-9-24)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyLKLNPMVYJIISPK-UHFFFAOYSA-N
XLogP3.30
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8937767
(4-benzylpiperidin-1-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 46086895
(4-benzylpiperidin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 110702375
(4-benzylpiperidin-1-yl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)methanone;ethane;sulfane
CID 159975613
4-benzyl-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 3857364
(4-benzylpiperidin-1-yl)-[2-(trifluoromethylsulfonyl)-3-pyridinyl]methanone
CID 47087921
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperidine-1-carboxylate
CID 89480931
(4-benzylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 669081
(4-benzylpiperidin-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 110685777
4-(4-benzylpiperidine-1-carbonyl)-2,3,5,6-tetrafluorobenzenesulfonyl chloride
CID 21138810
(2,6-dichlorophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone
CID 24720417

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone (CID 110385043) is (4-benzylpiperidin-1-yl)-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone is O=C(c1nn2c(C(F)(F)F)nnc2s1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone?
The InChIKey is LKLNPMVYJIISPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5OS/c18-17(19,20)15-21-22-16-25(15)23-13(27-16)14(26)24-8-6-12(7-9-24)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2.
What are the key properties of (4-benzylpiperidin-1-yl)-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone?
(4-benzylpiperidin-1-yl)-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone has a molecular weight of 395.41 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone is sourced from PubChem (CID 110385043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).