methyl (2S)-2-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate

C16H19F4NO3 — CID 97151809

IUPACmethyl (2S)-2-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@@H](O)C1CCN(Cc2cc(C(F)(F)F)ccc2F)CC1
InChIInChI=1S/C16H19F4NO3/c1-24-15(23)14(22)10-4-6-21(7-5-10)9-11-8-12(16(18,19)20)2-3-13(11)17/h2-3,8,10,14,22H,4-7,9H2,1H3/t14-/m0/s1
InChIKeyUMFYAYMRAJGDBC-AWEZNQCLSA-N
MW349.32 g/mol
LogP2.59
Rot. Bonds4

About methyl (2S)-2-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate

methyl (2S)-2-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate (PubChem CID 97151809) has the molecular formula C16H19F4NO3 and a molecular weight of 349.32 g/mol. Its IUPAC name is methyl (2S)-2-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate
PubChem CID97151809
Molecular FormulaC16H19F4NO3
Molecular Weight349.32 g/mol
Exact Mass349.13
IUPAC Namemethyl (2S)-2-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@@H](O)C1CCN(Cc2cc(C(F)(F)F)ccc2F)CC1
InChIInChI=1S/C16H19F4NO3/c1-24-15(23)14(22)10-4-6-21(7-5-10)9-11-8-12(16(18,19)20)2-3-13(11)17/h2-3,8,10,14,22H,4-7,9H2,1H3/t14-/m0/s1
InChIKeyUMFYAYMRAJGDBC-AWEZNQCLSA-N
XLogP2.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97151826
methyl (2S)-2-[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]-2-hydroxyacetate
CID 97062423
methyl 2-hydroxy-2-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetate
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methyl (2S)-2-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
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methyl (2R)-2-[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
CID 99833623
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
CID 63068446
1-[(3R,4R)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
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3-[(4-ethylpiperidin-1-yl)methyl]-4-fluorobenzohydrazide
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methyl 3-amino-2-[2-fluoro-5-(trifluoromethyl)anilino]propanoate
CID 114242293
methyl (3R)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 171249573
methyl (2S)-2-[1-[(1-cyanoindolizin-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97238831
1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylpiperidin-1-yl]propan-1-one
CID 71927533

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate?
The IUPAC name of methyl (2S)-2-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate (CID 97151809) is methyl (2S)-2-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl (2S)-2-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate?
The canonical SMILES for methyl (2S)-2-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate is COC(=O)[C@@H](O)C1CCN(Cc2cc(C(F)(F)F)ccc2F)CC1.
What is the InChIKey of methyl (2S)-2-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate?
The InChIKey is UMFYAYMRAJGDBC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19F4NO3/c1-24-15(23)14(22)10-4-6-21(7-5-10)9-11-8-12(16(18,19)20)2-3-13(11)17/h2-3,8,10,14,22H,4-7,9H2,1H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate?
methyl (2S)-2-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate has a molecular weight of 349.32 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate is sourced from PubChem (CID 97151809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).