4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid

C17H21F3N4O2S — CID 154924306

IUPAC4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CCC(n3cc(C4CC4)nn3)CC2)c1
InChIInChI=1S/C15H20N4S.C2HF3O2/c1-2-14(20-9-1)10-18-7-5-13(6-8-18)19-11-15(16-17-19)12-3-4-12;3-2(4,5)1(6)7/h1-2,9,11-13H,3-8,10H2;(H,6,7)
InChIKeyFKHYRRVGCGPIJG-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.69
Rot. Bonds4

About 4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid

4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid (PubChem CID 154924306) has the molecular formula C17H21F3N4O2S and a molecular weight of 402.44 g/mol. Its IUPAC name is 4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid
PubChem CID154924306
Molecular FormulaC17H21F3N4O2S
Molecular Weight402.44 g/mol
Exact Mass402.13
IUPAC Name4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CCC(n3cc(C4CC4)nn3)CC2)c1
InChIInChI=1S/C15H20N4S.C2HF3O2/c1-2-14(20-9-1)10-18-7-5-13(6-8-18)19-11-15(16-17-19)12-3-4-12;3-2(4,5)1(6)7/h1-2,9,11-13H,3-8,10H2;(H,6,7)
InChIKeyFKHYRRVGCGPIJG-UHFFFAOYSA-N
XLogP3.69
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid (CID 154924306) is 4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1csc(CN2CCC(n3cc(C4CC4)nn3)CC2)c1.
What is the InChIKey of 4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is FKHYRRVGCGPIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S.C2HF3O2/c1-2-14(20-9-1)10-18-7-5-13(6-8-18)19-11-15(16-17-19)12-3-4-12;3-2(4,5)1(6)7/h1-2,9,11-13H,3-8,10H2;(H,6,7).
What are the key properties of 4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid?
4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 402.44 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154924306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).