1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

C14H25F3N2O3 — CID 95343365

IUPAC1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCC(C)(C)[C@H](O)CN1CCN(C(=O)COCC(F)(F)F)CC1
InChIInChI=1S/C14H25F3N2O3/c1-13(2,3)11(20)8-18-4-6-19(7-5-18)12(21)9-22-10-14(15,16)17/h11,20H,4-10H2,1-3H3/t11-/m1/s1
InChIKeyIWLPBNAVIWBEQP-LLVKDONJSA-N
MW326.36 g/mol
LogP1.12
Rot. Bonds5

About 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 95343365) has the molecular formula C14H25F3N2O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID95343365
Molecular FormulaC14H25F3N2O3
Molecular Weight326.36 g/mol
Exact Mass326.18
IUPAC Name1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCC(C)(C)[C@H](O)CN1CCN(C(=O)COCC(F)(F)F)CC1
InChIInChI=1S/C14H25F3N2O3/c1-13(2,3)11(20)8-18-4-6-19(7-5-18)12(21)9-22-10-14(15,16)17/h11,20H,4-10H2,1-3H3/t11-/m1/s1
InChIKeyIWLPBNAVIWBEQP-LLVKDONJSA-N
XLogP1.12
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 95334934
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103205380
2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile
CID 103208256
1-[4-(5-aminopentyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103205382
1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-5-pyrrolidin-1-ylpentan-1-one
CID 95332902
1-[4-(2-hydroxybutyl)piperazin-1-yl]-2-methoxyethanone
CID 111105931
(2S)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 95309181
1-[4-(azetidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103209576
1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 55720089
4-ethyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboxylic acid
CID 103205968
1-[4-(methylaminomethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone;hydrochloride
CID 119543398
(2R)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 97311891

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (CID 95343365) is 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is CC(C)(C)[C@H](O)CN1CCN(C(=O)COCC(F)(F)F)CC1.
What is the InChIKey of 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is IWLPBNAVIWBEQP-LLVKDONJSA-N. The full InChI is InChI=1S/C14H25F3N2O3/c1-13(2,3)11(20)8-18-4-6-19(7-5-18)12(21)9-22-10-14(15,16)17/h11,20H,4-10H2,1-3H3/t11-/m1/s1.
What are the key properties of 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 326.36 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 95343365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).