methyl 3-[(3S,4R)-1-(2-phenylethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate

C28H36F3N3O2 — CID 118756072

IUPACmethyl 3-[(3S,4R)-1-(2-phenylethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(CCc2ccccc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H36F3N3O2/c1-36-27(35)11-10-23-21-32(14-12-22-6-3-2-4-7-22)15-13-26(23)34-18-16-33(17-19-34)25-9-5-8-24(20-25)28(29,30)31/h2-9,20,23,26H,10-19,21H2,1H3/t23-,26+/m0/s1
InChIKeyUVBAUOGHDZIUAE-JYFHCDHNSA-N
MW503.61 g/mol
LogP4.71
Rot. Bonds8

About methyl 3-[(3S,4R)-1-(2-phenylethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate

methyl 3-[(3S,4R)-1-(2-phenylethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate (PubChem CID 118756072) has the molecular formula C28H36F3N3O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is methyl 3-[(3S,4R)-1-(2-phenylethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S,4R)-1-(2-phenylethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate
PubChem CID118756072
Molecular FormulaC28H36F3N3O2
Molecular Weight503.61 g/mol
Exact Mass503.28
IUPAC Namemethyl 3-[(3S,4R)-1-(2-phenylethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(CCc2ccccc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H36F3N3O2/c1-36-27(35)11-10-23-21-32(14-12-22-6-3-2-4-7-22)15-13-26(23)34-18-16-33(17-19-34)25-9-5-8-24(20-25)28(29,30)31/h2-9,20,23,26H,10-19,21H2,1H3/t23-,26+/m0/s1
InChIKeyUVBAUOGHDZIUAE-JYFHCDHNSA-N
XLogP4.71
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(3S,4R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate
CID 45236041
3-[(3R,4S)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-piperidin-1-ylpropan-1-one
CID 133134007
N,N-dimethyl-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide
CID 26337819
3-[(3S,4R)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
CID 28955258
1-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 76852194
1-(4-hydroxypiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one
CID 56857136
1-(4-methylpiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one
CID 45246080
1-piperidin-1-yl-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one
CID 133128873
1-(4-hydroxypiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one
CID 56856153
methyl 2-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetate
CID 95727046
N-(4-methylsulfanylphenyl)-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide
CID 133134725
methyl 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetate;dihydrochloride
CID 154893068

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,4R)-1-(2-phenylethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate?
The IUPAC name of methyl 3-[(3S,4R)-1-(2-phenylethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate (CID 118756072) is methyl 3-[(3S,4R)-1-(2-phenylethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S,4R)-1-(2-phenylethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3S,4R)-1-(2-phenylethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate is COC(=O)CC[C@H]1CN(CCc2ccccc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of methyl 3-[(3S,4R)-1-(2-phenylethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate?
The InChIKey is UVBAUOGHDZIUAE-JYFHCDHNSA-N. The full InChI is InChI=1S/C28H36F3N3O2/c1-36-27(35)11-10-23-21-32(14-12-22-6-3-2-4-7-22)15-13-26(23)34-18-16-33(17-19-34)25-9-5-8-24(20-25)28(29,30)31/h2-9,20,23,26H,10-19,21H2,1H3/t23-,26+/m0/s1.
What are the key properties of methyl 3-[(3S,4R)-1-(2-phenylethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate?
methyl 3-[(3S,4R)-1-(2-phenylethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate has a molecular weight of 503.61 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S,4R)-1-(2-phenylethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate is sourced from PubChem (CID 118756072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).