tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate;2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid

C34H38F6N4O6 — CID 161218067

IUPACtert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate;2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
SMILESCC(C)(C)OC(=O)COC1CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1.N#Cc1ccc(N2CCC(OCC(=O)O)CC2)cc1C(F)(F)F
InChIInChI=1S/C19H23F3N2O3.C15H15F3N2O3/c1-18(2,3)27-17(25)12-26-15-6-8-24(9-7-15)14-5-4-13(11-23)16(10-14)19(20,21)22;16-15(17,18)13-7-11(2-1-10(13)8-19)20-5-3-12(4-6-20)23-9-14(21)22/h4-5,10,15H,6-9,12H2,1-3H3;1-2,7,12H,3-6,9H2,(H,21,22)
InChIKeyUXDHFJINTAIYFW-UHFFFAOYSA-N
MW712.69 g/mol
LogP6.55
Rot. Bonds8

About tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate;2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid

tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate;2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid (PubChem CID 161218067) has the molecular formula C34H38F6N4O6 and a molecular weight of 712.69 g/mol. Its IUPAC name is tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate;2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Nametert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate;2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
PubChem CID161218067
Molecular FormulaC34H38F6N4O6
Molecular Weight712.69 g/mol
Exact Mass712.27
IUPAC Nametert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate;2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
SMILESCC(C)(C)OC(=O)COC1CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1.N#Cc1ccc(N2CCC(OCC(=O)O)CC2)cc1C(F)(F)F
InChIInChI=1S/C19H23F3N2O3.C15H15F3N2O3/c1-18(2,3)27-17(25)12-26-15-6-8-24(9-7-15)14-5-4-13(11-23)16(10-14)19(20,21)22;16-15(17,18)13-7-11(2-1-10(13)8-19)20-5-3-12(4-6-20)23-9-14(21)22/h4-5,10,15H,6-9,12H2,1-3H3;1-2,7,12H,3-6,9H2,(H,21,22)
InChIKeyUXDHFJINTAIYFW-UHFFFAOYSA-N
XLogP6.55
TPSA136.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.69
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate;2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid with MolForge

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Related Compounds

2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
CID 118525294
2-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122062329
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
4-[4-[2-oxo-2-[4-[5-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 146230569
ethyl 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-4-carboxylate
CID 155926288
tert-butyl 4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 162681765
tert-butyl 8-[4-cyano-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 172908838
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932
4-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 56554166
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985
4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate;2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate;2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid (CID 161218067) is tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate;2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate;2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate;2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid is CC(C)(C)OC(=O)COC1CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1.N#Cc1ccc(N2CCC(OCC(=O)O)CC2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate;2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is UXDHFJINTAIYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O3.C15H15F3N2O3/c1-18(2,3)27-17(25)12-26-15-6-8-24(9-7-15)14-5-4-13(11-23)16(10-14)19(20,21)22;16-15(17,18)13-7-11(2-1-10(13)8-19)20-5-3-12(4-6-20)23-9-14(21)22/h4-5,10,15H,6-9,12H2,1-3H3;1-2,7,12H,3-6,9H2,(H,21,22).
What are the key properties of tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate;2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid?
tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate;2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 712.69 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate;2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 161218067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).