1-[1-[[1-[(5-ethylthiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

C19H27F3N4O3S — CID 154886114

IUPAC1-[1-[[1-[(5-ethylthiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(CN2CCC(Cn3cc(C(C)O)nn3)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4OS.C2HF3O2/c1-3-15-4-5-16(23-15)11-20-8-6-14(7-9-20)10-21-12-17(13(2)22)18-19-21;3-2(4,5)1(6)7/h4-5,12-14,22H,3,6-11H2,1-2H3;(H,6,7)
InChIKeyKSYFCGISKVHQMP-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.50
Rot. Bonds6

About 1-[1-[[1-[(5-ethylthiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

1-[1-[[1-[(5-ethylthiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 154886114) has the molecular formula C19H27F3N4O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 1-[1-[[1-[(5-ethylthiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-[[1-[(5-ethylthiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID154886114
Molecular FormulaC19H27F3N4O3S
Molecular Weight448.51 g/mol
Exact Mass448.18
IUPAC Name1-[1-[[1-[(5-ethylthiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(CN2CCC(Cn3cc(C(C)O)nn3)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4OS.C2HF3O2/c1-3-15-4-5-16(23-15)11-20-8-6-14(7-9-20)10-21-12-17(13(2)22)18-19-21;3-2(4,5)1(6)7/h4-5,12-14,22H,3,6-11H2,1-2H3;(H,6,7)
InChIKeyKSYFCGISKVHQMP-UHFFFAOYSA-N
XLogP3.50
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[1-[(5-ethylthiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-[[1-[(5-ethylthiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (CID 154886114) is 1-[1-[[1-[(5-ethylthiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-[[1-[(5-ethylthiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-[[1-[(5-ethylthiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is CCc1ccc(CN2CCC(Cn3cc(C(C)O)nn3)CC2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-[[1-[(5-ethylthiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is KSYFCGISKVHQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4OS.C2HF3O2/c1-3-15-4-5-16(23-15)11-20-8-6-14(7-9-20)10-21-12-17(13(2)22)18-19-21;3-2(4,5)1(6)7/h4-5,12-14,22H,3,6-11H2,1-2H3;(H,6,7).
What are the key properties of 1-[1-[[1-[(5-ethylthiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
1-[1-[[1-[(5-ethylthiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 448.51 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[1-[(5-ethylthiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154886114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).