1-[(2S)-2-methylpiperidin-1-yl]-2-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]ethanone

C15H26F3N3O2 — CID 97352799

IUPAC1-[(2S)-2-methylpiperidin-1-yl]-2-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]ethanone
SMILESC[C@H]1CCCCN1C(=O)CN1CCN(C[C@@H](O)C(F)(F)F)CC1
InChIInChI=1S/C15H26F3N3O2/c1-12-4-2-3-5-21(12)14(23)11-20-8-6-19(7-9-20)10-13(22)15(16,17)18/h12-13,22H,2-11H2,1H3/t12-,13+/m0/s1
InChIKeyNDZKKQHQKGFXPN-QWHCGFSZSA-N
MW337.39 g/mol
LogP0.93
Rot. Bonds4

About 1-[(2S)-2-methylpiperidin-1-yl]-2-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]ethanone

1-[(2S)-2-methylpiperidin-1-yl]-2-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]ethanone (PubChem CID 97352799) has the molecular formula C15H26F3N3O2 and a molecular weight of 337.39 g/mol. Its IUPAC name is 1-[(2S)-2-methylpiperidin-1-yl]-2-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-methylpiperidin-1-yl]-2-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]ethanone
PubChem CID97352799
Molecular FormulaC15H26F3N3O2
Molecular Weight337.39 g/mol
Exact Mass337.20
IUPAC Name1-[(2S)-2-methylpiperidin-1-yl]-2-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]ethanone
SMILESC[C@H]1CCCCN1C(=O)CN1CCN(C[C@@H](O)C(F)(F)F)CC1
InChIInChI=1S/C15H26F3N3O2/c1-12-4-2-3-5-21(12)14(23)11-20-8-6-19(7-9-20)10-13(22)15(16,17)18/h12-13,22H,2-11H2,1H3/t12-,13+/m0/s1
InChIKeyNDZKKQHQKGFXPN-QWHCGFSZSA-N
XLogP0.93
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methylpiperidin-1-yl]-2-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-methylpiperidin-1-yl]-2-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]ethanone (CID 97352799) is 1-[(2S)-2-methylpiperidin-1-yl]-2-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-methylpiperidin-1-yl]-2-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-methylpiperidin-1-yl]-2-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]ethanone is C[C@H]1CCCCN1C(=O)CN1CCN(C[C@@H](O)C(F)(F)F)CC1.
What is the InChIKey of 1-[(2S)-2-methylpiperidin-1-yl]-2-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]ethanone?
The InChIKey is NDZKKQHQKGFXPN-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H26F3N3O2/c1-12-4-2-3-5-21(12)14(23)11-20-8-6-19(7-9-20)10-13(22)15(16,17)18/h12-13,22H,2-11H2,1H3/t12-,13+/m0/s1.
What are the key properties of 1-[(2S)-2-methylpiperidin-1-yl]-2-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]ethanone?
1-[(2S)-2-methylpiperidin-1-yl]-2-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]ethanone has a molecular weight of 337.39 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methylpiperidin-1-yl]-2-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 97352799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).