methyl 3-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-2-yl]propanoate

C35H36F6N4O6 — CID 59648069

IUPACmethyl 3-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-2-yl]propanoate
SMILESCOC(=O)CCC1N(C(=O)c2cnccc2C(F)(F)F)CCCC1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C35H36F6N4O6/c1-49-28-7-4-3-6-27(28)43-18-20-44(21-19-43)32(48)33(51-24-10-8-23(9-11-24)34(36,37)38)15-5-17-45(29(33)12-13-30(46)50-2)31(47)25-22-42-16-14-26(25)35(39,40)41/h3-4,6-11,14,16,22,29H,5,12-13,15,17-21H2,1-2H3
InChIKeyWMCCRMODDXAKHG-UHFFFAOYSA-N
MW722.68 g/mol
LogP5.85
Rot. Bonds9

About methyl 3-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-2-yl]propanoate

methyl 3-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-2-yl]propanoate (PubChem CID 59648069) has the molecular formula C35H36F6N4O6 and a molecular weight of 722.68 g/mol. Its IUPAC name is methyl 3-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-2-yl]propanoate
PubChem CID59648069
Molecular FormulaC35H36F6N4O6
Molecular Weight722.68 g/mol
Exact Mass722.25
IUPAC Namemethyl 3-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-2-yl]propanoate
SMILESCOC(=O)CCC1N(C(=O)c2cnccc2C(F)(F)F)CCCC1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C35H36F6N4O6/c1-49-28-7-4-3-6-27(28)43-18-20-44(21-19-43)32(48)33(51-24-10-8-23(9-11-24)34(36,37)38)15-5-17-45(29(33)12-13-30(46)50-2)31(47)25-22-42-16-14-26(25)35(39,40)41/h3-4,6-11,14,16,22,29H,5,12-13,15,17-21H2,1-2H3
InChIKeyWMCCRMODDXAKHG-UHFFFAOYSA-N
XLogP5.85
TPSA101.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.68
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 24964491
[(2R)-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-5-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 59648158
[(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 59648137
[(2R,3S)-3-[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 127052304
[(2R,3S)-2-propyl-3-(4-pyridin-2-ylsulfanylpiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 59648194
N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide
CID 24968750
[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 59648057
2-hydroxy-N-[[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenyl]methyl]acetamide
CID 59648100
[(2R,3S)-3-[4-[2-[(1-hydroxy-2-methoxyethyl)amino]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 143604055
4-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxybenzonitrile
CID 127046831
4-(2-methoxyphenyl)-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid
CID 75951918
[(2R,3S)-3-[4-[[6-(aminomethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 127046503

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-2-yl]propanoate?
The IUPAC name of methyl 3-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-2-yl]propanoate (CID 59648069) is methyl 3-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-2-yl]propanoate?
The canonical SMILES for methyl 3-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-2-yl]propanoate is COC(=O)CCC1N(C(=O)c2cnccc2C(F)(F)F)CCCC1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of methyl 3-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-2-yl]propanoate?
The InChIKey is WMCCRMODDXAKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F6N4O6/c1-49-28-7-4-3-6-27(28)43-18-20-44(21-19-43)32(48)33(51-24-10-8-23(9-11-24)34(36,37)38)15-5-17-45(29(33)12-13-30(46)50-2)31(47)25-22-42-16-14-26(25)35(39,40)41/h3-4,6-11,14,16,22,29H,5,12-13,15,17-21H2,1-2H3.
What are the key properties of methyl 3-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-2-yl]propanoate?
methyl 3-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-2-yl]propanoate has a molecular weight of 722.68 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-2-yl]propanoate is sourced from PubChem (CID 59648069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).