methyl 1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidine-4-carboxylate

C16H18F3NO4 — CID 84603993

IUPACmethyl 1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H18F3NO4/c1-23-15(22)11-6-8-20(9-7-11)14(21)10-24-13-4-2-12(3-5-13)16(17,18)19/h2-5,11H,6-10H2,1H3
InChIKeyNTYFALLLVGWSCN-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.50
Rot. Bonds4

About methyl 1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidine-4-carboxylate

methyl 1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidine-4-carboxylate (PubChem CID 84603993) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is methyl 1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidine-4-carboxylate
PubChem CID84603993
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Namemethyl 1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H18F3NO4/c1-23-15(22)11-6-8-20(9-7-11)14(21)10-24-13-4-2-12(3-5-13)16(17,18)19/h2-5,11H,6-10H2,1H3
InChIKeyNTYFALLLVGWSCN-UHFFFAOYSA-N
XLogP2.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-hydroxypiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 110895179
methyl 1-[2-(4-propylphenoxy)acetyl]piperidine-4-carboxylate
CID 108754998
2-[1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidin-4-yl]acetamide
CID 56815970
1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124613081
1-[(3S)-3-(methylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124575482
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7274685
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 120815169
methyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate
CID 94870315
ethane;2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;4-(trifluoromethyl)phenol
CID 164906069
1-(3-anilinopyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 56503572
4-fluoro-N-[1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidin-4-yl]benzenesulfonamide
CID 60511265
1-[(3S)-3-aminopiperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124593921

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidine-4-carboxylate (CID 84603993) is methyl 1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)COc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of methyl 1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidine-4-carboxylate?
The InChIKey is NTYFALLLVGWSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-23-15(22)11-6-8-20(9-7-11)14(21)10-24-13-4-2-12(3-5-13)16(17,18)19/h2-5,11H,6-10H2,1H3.
What are the key properties of methyl 1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidine-4-carboxylate?
methyl 1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidine-4-carboxylate has a molecular weight of 345.32 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 84603993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).