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

C19H21F3N6O3S — CID 154890532

IUPAC(1-methylimidazol-2-yl)-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1C(=O)N1CCC(Cn2cc(-c3ccsc3)nn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N6OS.C2HF3O2/c1-21-8-5-18-16(21)17(24)22-6-2-13(3-7-22)10-23-11-15(19-20-23)14-4-9-25-12-14;3-2(4,5)1(6)7/h4-5,8-9,11-13H,2-3,6-7,10H2,1H3;(H,6,7)
InChIKeyXQOFLAGEAAJFIO-UHFFFAOYSA-N
MW470.48 g/mol
LogP2.93
Rot. Bonds4

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

(1-methylimidazol-2-yl)-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 154890532) has the molecular formula C19H21F3N6O3S and a molecular weight of 470.48 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID154890532
Molecular FormulaC19H21F3N6O3S
Molecular Weight470.48 g/mol
Exact Mass470.13
IUPAC Name(1-methylimidazol-2-yl)-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1C(=O)N1CCC(Cn2cc(-c3ccsc3)nn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N6OS.C2HF3O2/c1-21-8-5-18-16(21)17(24)22-6-2-13(3-7-22)10-23-11-15(19-20-23)14-4-9-25-12-14;3-2(4,5)1(6)7/h4-5,8-9,11-13H,2-3,6-7,10H2,1H3;(H,6,7)
InChIKeyXQOFLAGEAAJFIO-UHFFFAOYSA-N
XLogP2.93
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(1-methyl-1H-imidazol-2-yl)carbonyl]-4-{[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine trifluoroacetate
CID 28871784
1-[2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 118744889
7-(thiophen-2-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 118745021
(4-Imidazol-1-ylpiperidin-1-yl)-[5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone
CID 56379827
[1-(3-Fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 71910626
4-[3-[(4-Thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 154884640
1-(1H-imidazol-2-ylmethyl)-4-(4-thiophen-3-yltriazol-1-yl)piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154884917
Imidazo[1,2-a]pyridin-3-yl-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 154886878
2-Ethyl-5-[[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methyl]pyrimidine;2,2,2-trifluoroacetic acid
CID 154887902
N,6-dimethyl-N-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 154888029
2-Imidazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 154888086
2-[4-[(4-Thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
CID 154888597

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-methylimidazol-2-yl)-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 154890532) is (1-methylimidazol-2-yl)-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-methylimidazol-2-yl)-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-methylimidazol-2-yl)-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is Cn1ccnc1C(=O)N1CCC(Cn2cc(-c3ccsc3)nn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (1-methylimidazol-2-yl)-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is XQOFLAGEAAJFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS.C2HF3O2/c1-21-8-5-18-16(21)17(24)22-6-2-13(3-7-22)10-23-11-15(19-20-23)14-4-9-25-12-14;3-2(4,5)1(6)7/h4-5,8-9,11-13H,2-3,6-7,10H2,1H3;(H,6,7).
What are the key properties of (1-methylimidazol-2-yl)-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
(1-methylimidazol-2-yl)-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 470.48 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154890532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).