pyridin-4-yl-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

C20H20F3N5O3S — CID 154889364

IUPACpyridin-4-yl-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncc1)N1CCC(Cn2cc(-c3ccsc3)nn2)CC1
InChIInChI=1S/C18H19N5OS.C2HF3O2/c24-18(15-1-6-19-7-2-15)22-8-3-14(4-9-22)11-23-12-17(20-21-23)16-5-10-25-13-16;3-2(4,5)1(6)7/h1-2,5-7,10,12-14H,3-4,8-9,11H2;(H,6,7)
InChIKeyMSDWKEXRFXECHU-UHFFFAOYSA-N
MW467.47 g/mol
LogP3.59
Rot. Bonds4

About pyridin-4-yl-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

pyridin-4-yl-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 154889364) has the molecular formula C20H20F3N5O3S and a molecular weight of 467.47 g/mol. Its IUPAC name is pyridin-4-yl-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyridin-4-yl-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID154889364
Molecular FormulaC20H20F3N5O3S
Molecular Weight467.47 g/mol
Exact Mass467.12
IUPAC Namepyridin-4-yl-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncc1)N1CCC(Cn2cc(-c3ccsc3)nn2)CC1
InChIInChI=1S/C18H19N5OS.C2HF3O2/c24-18(15-1-6-19-7-2-15)22-8-3-14(4-9-22)11-23-12-17(20-21-23)16-5-10-25-13-16;3-2(4,5)1(6)7/h1-2,5-7,10,12-14H,3-4,8-9,11H2;(H,6,7)
InChIKeyMSDWKEXRFXECHU-UHFFFAOYSA-N
XLogP3.59
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,3,3-trifluoro-1-[(3S)-3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 95047427
(3S)-3-[(4-pyridin-4-yltriazol-1-yl)methyl]-N-thiophen-3-ylpiperidine-1-carboxamide
CID 31042566
2-(4-thiophen-3-yltriazol-1-yl)acetic acid
CID 91972722
1,3-benzodioxol-5-yl-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 154891089
pyridin-4-yl-[3-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)pyrrolidin-1-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155866696
1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid
CID 154889188
2-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetic acid
CID 79615008
(4-pyridin-4-yloxypiperidin-1-yl)-(4-thiophen-3-ylphenyl)methanone
CID 166377495
(2-methyl-6-thiophen-3-yl-3-pyridinyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 126788105
[3-[(4-phenyltriazol-1-yl)methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 45233859
(1,5-dimethylpyrazol-3-yl)-[4-[(4-phenyltriazol-1-yl)methyl]piperidin-1-yl]methanone
CID 169284619
[(3R)-3-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 46952364

Frequently Asked Questions

What is the IUPAC name of pyridin-4-yl-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of pyridin-4-yl-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 154889364) is pyridin-4-yl-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyridin-4-yl-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyridin-4-yl-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccncc1)N1CCC(Cn2cc(-c3ccsc3)nn2)CC1.
What is the InChIKey of pyridin-4-yl-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is MSDWKEXRFXECHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS.C2HF3O2/c24-18(15-1-6-19-7-2-15)22-8-3-14(4-9-22)11-23-12-17(20-21-23)16-5-10-25-13-16;3-2(4,5)1(6)7/h1-2,5-7,10,12-14H,3-4,8-9,11H2;(H,6,7).
What are the key properties of pyridin-4-yl-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
pyridin-4-yl-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 467.47 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-yl-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154889364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).