[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]methanone

C16H27F3N2O2 — CID 124739468

IUPAC[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]methanone
SMILESCC[C@H](O)CN1CCN(C(=O)[C@@H]2CCCC[C@H]2C(F)(F)F)CC1
InChIInChI=1S/C16H27F3N2O2/c1-2-12(22)11-20-7-9-21(10-8-20)15(23)13-5-3-4-6-14(13)16(17,18)19/h12-14,22H,2-11H2,1H3/t12-,13+,14+/m0/s1
InChIKeySTSDPHMRXURUGO-BFHYXJOUSA-N
MW336.40 g/mol
LogP2.27
Rot. Bonds4

About [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]methanone

[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 124739468) has the molecular formula C16H27F3N2O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]methanone
PubChem CID124739468
Molecular FormulaC16H27F3N2O2
Molecular Weight336.40 g/mol
Exact Mass336.20
IUPAC Name[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]methanone
SMILESCC[C@H](O)CN1CCN(C(=O)[C@@H]2CCCC[C@H]2C(F)(F)F)CC1
InChIInChI=1S/C16H27F3N2O2/c1-2-12(22)11-20-7-9-21(10-8-20)15(23)13-5-3-4-6-14(13)16(17,18)19/h12-14,22H,2-11H2,1H3/t12-,13+,14+/m0/s1
InChIKeySTSDPHMRXURUGO-BFHYXJOUSA-N
XLogP2.27
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]methanone (CID 124739468) is [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]methanone is CC[C@H](O)CN1CCN(C(=O)[C@@H]2CCCC[C@H]2C(F)(F)F)CC1.
What is the InChIKey of [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is STSDPHMRXURUGO-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H27F3N2O2/c1-2-12(22)11-20-7-9-21(10-8-20)15(23)13-5-3-4-6-14(13)16(17,18)19/h12-14,22H,2-11H2,1H3/t12-,13+,14+/m0/s1.
What are the key properties of [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]methanone?
[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 336.40 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 124739468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).