1-benzyl-2-ethylpiperidine-3,4-diol;ethane;N-methyl-6-(trifluoromethyl)pyrazin-2-amine

C22H33F3N4O2 — CID 178007680

IUPAC1-benzyl-2-ethylpiperidine-3,4-diol;ethane;N-methyl-6-(trifluoromethyl)pyrazin-2-amine
SMILESCC.CCC1C(O)C(O)CCN1Cc1ccccc1.CNc1cncc(C(F)(F)F)n1
InChIInChI=1S/C14H21NO2.C6H6F3N3.C2H6/c1-2-12-14(17)13(16)8-9-15(12)10-11-6-4-3-5-7-11;1-10-5-3-11-2-4(12-5)6(7,8)9;1-2/h3-7,12-14,16-17H,2,8-10H2,1H3;2-3H,1H3,(H,10,12);1-2H3
InChIKeyBAIBUXPPKWSGMK-UHFFFAOYSA-N
MW442.53 g/mol
LogP3.96
Rot. Bonds4

About 1-benzyl-2-ethylpiperidine-3,4-diol;ethane;N-methyl-6-(trifluoromethyl)pyrazin-2-amine

1-benzyl-2-ethylpiperidine-3,4-diol;ethane;N-methyl-6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 178007680) has the molecular formula C22H33F3N4O2 and a molecular weight of 442.53 g/mol. Its IUPAC name is 1-benzyl-2-ethylpiperidine-3,4-diol;ethane;N-methyl-6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name1-benzyl-2-ethylpiperidine-3,4-diol;ethane;N-methyl-6-(trifluoromethyl)pyrazin-2-amine
PubChem CID178007680
Molecular FormulaC22H33F3N4O2
Molecular Weight442.53 g/mol
Exact Mass442.26
IUPAC Name1-benzyl-2-ethylpiperidine-3,4-diol;ethane;N-methyl-6-(trifluoromethyl)pyrazin-2-amine
SMILESCC.CCC1C(O)C(O)CCN1Cc1ccccc1.CNc1cncc(C(F)(F)F)n1
InChIInChI=1S/C14H21NO2.C6H6F3N3.C2H6/c1-2-12-14(17)13(16)8-9-15(12)10-11-6-4-3-5-7-11;1-10-5-3-11-2-4(12-5)6(7,8)9;1-2/h3-7,12-14,16-17H,2,8-10H2,1H3;2-3H,1H3,(H,10,12);1-2H3
InChIKeyBAIBUXPPKWSGMK-UHFFFAOYSA-N
XLogP3.96
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S)-1-benzyl-2-(hydroxymethyl)pyrrolidin-3-ol
CID 10998222
1-benzyl-2-ethyl-N-methylpiperidin-3-amine
CID 83850528
(2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 127022269
(2R,3R,4R)-2-(hydroxymethyl)-1-[(4-methylphenyl)methyl]piperidine-3,4-diol
CID 118986932
(2R,3R)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 124814278
1-benzyl-N-methylazetidin-2-amine
CID 57429452
(2S,3S)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 155823902
(2S,3R)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 155829406
(1-benzylpiperidin-4-yl) (2R,5S)-2,5-dimethyl-4-[6-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166704879
(1-benzyl-3-methylpyrrolidin-2-yl)methanol
CID 78022490
methyl (2S,3S)-1-benzyl-3-hydroxypyrrolidine-2-carboxylate
CID 57385727
6-(1-benzylsulfonylpyrrolidin-2-yl)-N-methylpyrazin-2-amine
CID 127246933

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-ethylpiperidine-3,4-diol;ethane;N-methyl-6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of 1-benzyl-2-ethylpiperidine-3,4-diol;ethane;N-methyl-6-(trifluoromethyl)pyrazin-2-amine (CID 178007680) is 1-benzyl-2-ethylpiperidine-3,4-diol;ethane;N-methyl-6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for 1-benzyl-2-ethylpiperidine-3,4-diol;ethane;N-methyl-6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for 1-benzyl-2-ethylpiperidine-3,4-diol;ethane;N-methyl-6-(trifluoromethyl)pyrazin-2-amine is CC.CCC1C(O)C(O)CCN1Cc1ccccc1.CNc1cncc(C(F)(F)F)n1.
What is the InChIKey of 1-benzyl-2-ethylpiperidine-3,4-diol;ethane;N-methyl-6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is BAIBUXPPKWSGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2.C6H6F3N3.C2H6/c1-2-12-14(17)13(16)8-9-15(12)10-11-6-4-3-5-7-11;1-10-5-3-11-2-4(12-5)6(7,8)9;1-2/h3-7,12-14,16-17H,2,8-10H2,1H3;2-3H,1H3,(H,10,12);1-2H3.
What are the key properties of 1-benzyl-2-ethylpiperidine-3,4-diol;ethane;N-methyl-6-(trifluoromethyl)pyrazin-2-amine?
1-benzyl-2-ethylpiperidine-3,4-diol;ethane;N-methyl-6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 442.53 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-ethylpiperidine-3,4-diol;ethane;N-methyl-6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 178007680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).