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

C19H21F3N6O3S — CID 154888086

IUPAC2-imidazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cn1ccnc1)N1CCC(Cn2cc(-c3ccsc3)nn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N6OS.C2HF3O2/c24-17(11-21-7-4-18-13-21)22-5-1-14(2-6-22)9-23-10-16(19-20-23)15-3-8-25-12-15;3-2(4,5)1(6)7/h3-4,7-8,10,12-14H,1-2,5-6,9,11H2;(H,6,7)
InChIKeyWLELHZKTCZUQHX-UHFFFAOYSA-N
MW470.48 g/mol
LogP2.78
Rot. Bonds5

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

2-imidazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 154888086) has the molecular formula C19H21F3N6O3S and a molecular weight of 470.48 g/mol. Its IUPAC name is 2-imidazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-imidazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID154888086
Molecular FormulaC19H21F3N6O3S
Molecular Weight470.48 g/mol
Exact Mass470.13
IUPAC Name2-imidazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cn1ccnc1)N1CCC(Cn2cc(-c3ccsc3)nn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N6OS.C2HF3O2/c24-17(11-21-7-4-18-13-21)22-5-1-14(2-6-22)9-23-10-16(19-20-23)15-3-8-25-12-15;3-2(4,5)1(6)7/h3-4,7-8,10,12-14H,1-2,5-6,9,11H2;(H,6,7)
InChIKeyWLELHZKTCZUQHX-UHFFFAOYSA-N
XLogP2.78
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-imidazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 154888086) is 2-imidazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-imidazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-imidazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(Cn1ccnc1)N1CCC(Cn2cc(-c3ccsc3)nn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-imidazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is WLELHZKTCZUQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS.C2HF3O2/c24-17(11-21-7-4-18-13-21)22-5-1-14(2-6-22)9-23-10-16(19-20-23)15-3-8-25-12-15;3-2(4,5)1(6)7/h3-4,7-8,10,12-14H,1-2,5-6,9,11H2;(H,6,7).
What are the key properties of 2-imidazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
2-imidazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 470.48 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).