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

C28H36F3N3O4 — CID 45236041

IUPACmethyl 3-[(3S,4R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(Cc2ccc(O)c(OC)c2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H36F3N3O4/c1-37-26-16-20(6-8-25(26)35)18-32-11-10-24(21(19-32)7-9-27(36)38-2)34-14-12-33(13-15-34)23-5-3-4-22(17-23)28(29,30)31/h3-6,8,16-17,21,24,35H,7,9-15,18-19H2,1-2H3/t21-,24+/m0/s1
InChIKeyLTBQDCWPRILMTG-XUZZJYLKSA-N
MW535.61 g/mol
LogP4.39
Rot. Bonds8

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

methyl 3-[(3S,4R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate (PubChem CID 45236041) has the molecular formula C28H36F3N3O4 and a molecular weight of 535.61 g/mol. Its IUPAC name is methyl 3-[(3S,4R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S,4R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate
PubChem CID45236041
Molecular FormulaC28H36F3N3O4
Molecular Weight535.61 g/mol
Exact Mass535.27
IUPAC Namemethyl 3-[(3S,4R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(Cc2ccc(O)c(OC)c2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H36F3N3O4/c1-37-26-16-20(6-8-25(26)35)18-32-11-10-24(21(19-32)7-9-27(36)38-2)34-14-12-33(13-15-34)23-5-3-4-22(17-23)28(29,30)31/h3-6,8,16-17,21,24,35H,7,9-15,18-19H2,1-2H3/t21-,24+/m0/s1
InChIKeyLTBQDCWPRILMTG-XUZZJYLKSA-N
XLogP4.39
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[(3S,4R)-1-(2-phenylethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate
CID 118756072
methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate
CID 29209050
methyl 3-[(3R,4S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
CID 133118133
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
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-[(3R,4S)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-piperidin-1-ylpropan-1-one
CID 133134007
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
methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 26340779
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-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
methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
CID 29258919
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,4R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate?
The IUPAC name of methyl 3-[(3S,4R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate (CID 45236041) is methyl 3-[(3S,4R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S,4R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3S,4R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate is COC(=O)CC[C@H]1CN(Cc2ccc(O)c(OC)c2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of methyl 3-[(3S,4R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate?
The InChIKey is LTBQDCWPRILMTG-XUZZJYLKSA-N. The full InChI is InChI=1S/C28H36F3N3O4/c1-37-26-16-20(6-8-25(26)35)18-32-11-10-24(21(19-32)7-9-27(36)38-2)34-14-12-33(13-15-34)23-5-3-4-22(17-23)28(29,30)31/h3-6,8,16-17,21,24,35H,7,9-15,18-19H2,1-2H3/t21-,24+/m0/s1.
What are the key properties of methyl 3-[(3S,4R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate?
methyl 3-[(3S,4R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate has a molecular weight of 535.61 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S,4R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate is sourced from PubChem (CID 45236041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).