methyl 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetate;dihydrochloride

C19H28Cl2F3N3O2 — CID 154893068

IUPACmethyl 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetate;dihydrochloride
SMILESCOC(=O)CN1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1.Cl.Cl
InChIInChI=1S/C19H26F3N3O2.2ClH/c1-27-18(26)14-23-7-3-6-17(13-23)25-10-8-24(9-11-25)16-5-2-4-15(12-16)19(20,21)22;;/h2,4-5,12,17H,3,6-11,13-14H2,1H3;2*1H
InChIKeyORPYSWAFHSTLRJ-UHFFFAOYSA-N
MW458.35 g/mol
LogP3.31
Rot. Bonds4

About methyl 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetate;dihydrochloride

methyl 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetate;dihydrochloride (PubChem CID 154893068) has the molecular formula C19H28Cl2F3N3O2 and a molecular weight of 458.35 g/mol. Its IUPAC name is methyl 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetate;dihydrochloride
PubChem CID154893068
Molecular FormulaC19H28Cl2F3N3O2
Molecular Weight458.35 g/mol
Exact Mass457.15
IUPAC Namemethyl 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetate;dihydrochloride
SMILESCOC(=O)CN1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1.Cl.Cl
InChIInChI=1S/C19H26F3N3O2.2ClH/c1-27-18(26)14-23-7-3-6-17(13-23)25-10-8-24(9-11-25)16-5-2-4-15(12-16)19(20,21)22;;/h2,4-5,12,17H,3,6-11,13-14H2,1H3;2*1H
InChIKeyORPYSWAFHSTLRJ-UHFFFAOYSA-N
XLogP3.31
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetate
CID 95727046
N-methyl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetamide
CID 56913982
N,N-dimethyl-2-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetamide
CID 95726698
1-(1-ethylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 45217580
2-(methylamino)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone;dihydrochloride
CID 154892703
4-methoxy-2-[[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenol
CID 51636167
2-methoxy-6-[[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenol
CID 29025709
2-hydroxy-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone
CID 56903793
1-(1-cyclohexylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 56718695
cyclopropyl-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 42516872
1-[1-(1-propylpiperidin-4-yl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 45213688
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 57442446

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetate;dihydrochloride?
The IUPAC name of methyl 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetate;dihydrochloride (CID 154893068) is methyl 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetate;dihydrochloride.
What is the SMILES notation for methyl 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetate;dihydrochloride?
The canonical SMILES for methyl 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetate;dihydrochloride is COC(=O)CN1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1.Cl.Cl.
What is the InChIKey of methyl 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetate;dihydrochloride?
The InChIKey is ORPYSWAFHSTLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O2.2ClH/c1-27-18(26)14-23-7-3-6-17(13-23)25-10-8-24(9-11-25)16-5-2-4-15(12-16)19(20,21)22;;/h2,4-5,12,17H,3,6-11,13-14H2,1H3;2*1H.
What are the key properties of methyl 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetate;dihydrochloride?
methyl 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetate;dihydrochloride has a molecular weight of 458.35 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetate;dihydrochloride is sourced from PubChem (CID 154893068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).