4-[(4-ethyl-4-hydroxypiperidin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid

C16H22F3NO5S — CID 136574777

IUPAC4-[(4-ethyl-4-hydroxypiperidin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCC1(O)CCN(Cc2cc(C(=O)O)sc2C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21NO3S.C2HF3O2/c1-3-14(18)4-6-15(7-5-14)9-11-8-12(13(16)17)19-10(11)2;3-2(4,5)1(6)7/h8,18H,3-7,9H2,1-2H3,(H,16,17);(H,6,7)
InChIKeyGTUIUMDYZANLMT-UHFFFAOYSA-N
MW397.42 g/mol
LogP3.12
Rot. Bonds4

About 4-[(4-ethyl-4-hydroxypiperidin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid

4-[(4-ethyl-4-hydroxypiperidin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 136574777) has the molecular formula C16H22F3NO5S and a molecular weight of 397.42 g/mol. Its IUPAC name is 4-[(4-ethyl-4-hydroxypiperidin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(4-ethyl-4-hydroxypiperidin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID136574777
Molecular FormulaC16H22F3NO5S
Molecular Weight397.42 g/mol
Exact Mass397.12
IUPAC Name4-[(4-ethyl-4-hydroxypiperidin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCC1(O)CCN(Cc2cc(C(=O)O)sc2C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21NO3S.C2HF3O2/c1-3-14(18)4-6-15(7-5-14)9-11-8-12(13(16)17)19-10(11)2;3-2(4,5)1(6)7/h8,18H,3-7,9H2,1-2H3,(H,16,17);(H,6,7)
InChIKeyGTUIUMDYZANLMT-UHFFFAOYSA-N
XLogP3.12
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-4-hydroxypiperidin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(4-ethyl-4-hydroxypiperidin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 136574777) is 4-[(4-ethyl-4-hydroxypiperidin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(4-ethyl-4-hydroxypiperidin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(4-ethyl-4-hydroxypiperidin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid is CCC1(O)CCN(Cc2cc(C(=O)O)sc2C)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(4-ethyl-4-hydroxypiperidin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GTUIUMDYZANLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S.C2HF3O2/c1-3-14(18)4-6-15(7-5-14)9-11-8-12(13(16)17)19-10(11)2;3-2(4,5)1(6)7/h8,18H,3-7,9H2,1-2H3,(H,16,17);(H,6,7).
What are the key properties of 4-[(4-ethyl-4-hydroxypiperidin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[(4-ethyl-4-hydroxypiperidin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 397.42 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-4-hydroxypiperidin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136574777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).