2-[1-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid

C19H27F3N4O3S — CID 154885739

IUPAC2-[1-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2CCC(n3cc(C(C)(C)O)nn3)CC2)c(C)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4OS.C2HF3O2/c1-12-9-14(13(2)23-12)10-20-7-5-15(6-8-20)21-11-16(18-19-21)17(3,4)22;3-2(4,5)1(6)7/h9,11,15,22H,5-8,10H2,1-4H3;(H,6,7)
InChIKeyQLKJNXVMDYTXTF-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.65
Rot. Bonds4

About 2-[1-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid

2-[1-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 154885739) has the molecular formula C19H27F3N4O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-[1-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid
PubChem CID154885739
Molecular FormulaC19H27F3N4O3S
Molecular Weight448.51 g/mol
Exact Mass448.18
IUPAC Name2-[1-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2CCC(n3cc(C(C)(C)O)nn3)CC2)c(C)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4OS.C2HF3O2/c1-12-9-14(13(2)23-12)10-20-7-5-15(6-8-20)21-11-16(18-19-21)17(3,4)22;3-2(4,5)1(6)7/h9,11,15,22H,5-8,10H2,1-4H3;(H,6,7)
InChIKeyQLKJNXVMDYTXTF-UHFFFAOYSA-N
XLogP3.65
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid (CID 154885739) is 2-[1-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid is Cc1cc(CN2CCC(n3cc(C(C)(C)O)nn3)CC2)c(C)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is QLKJNXVMDYTXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4OS.C2HF3O2/c1-12-9-14(13(2)23-12)10-20-7-5-15(6-8-20)21-11-16(18-19-21)17(3,4)22;3-2(4,5)1(6)7/h9,11,15,22H,5-8,10H2,1-4H3;(H,6,7).
What are the key properties of 2-[1-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid?
2-[1-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 448.51 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154885739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).