bis[2-methyl-1-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]propan-2-yl] carbonate

C35H46F6N2O7 — CID 89453212

IUPACbis[2-methyl-1-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]propan-2-yl] carbonate
SMILESCC(C)(CN1CCC(Oc2ccc(OCC(F)(F)F)cc2)CC1)OC(=O)OC(C)(C)CN1CCC(Oc2ccc(OCC(F)(F)F)cc2)CC1
InChIInChI=1S/C35H46F6N2O7/c1-32(2,21-42-17-13-29(14-18-42)47-27-9-5-25(6-10-27)45-23-34(36,37)38)49-31(44)50-33(3,4)22-43-19-15-30(16-20-43)48-28-11-7-26(8-12-28)46-24-35(39,40)41/h5-12,29-30H,13-24H2,1-4H3
InChIKeyPFXXEHDFLPEFQZ-UHFFFAOYSA-N
MW720.75 g/mol
LogP7.67
Rot. Bonds14

About bis[2-methyl-1-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]propan-2-yl] carbonate

bis[2-methyl-1-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]propan-2-yl] carbonate (PubChem CID 89453212) has the molecular formula C35H46F6N2O7 and a molecular weight of 720.75 g/mol. Its IUPAC name is bis[2-methyl-1-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]propan-2-yl] carbonate.

Molecular Properties

Compound Namebis[2-methyl-1-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]propan-2-yl] carbonate
PubChem CID89453212
Molecular FormulaC35H46F6N2O7
Molecular Weight720.75 g/mol
Exact Mass720.32
IUPAC Namebis[2-methyl-1-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]propan-2-yl] carbonate
SMILESCC(C)(CN1CCC(Oc2ccc(OCC(F)(F)F)cc2)CC1)OC(=O)OC(C)(C)CN1CCC(Oc2ccc(OCC(F)(F)F)cc2)CC1
InChIInChI=1S/C35H46F6N2O7/c1-32(2,21-42-17-13-29(14-18-42)47-27-9-5-25(6-10-27)45-23-34(36,37)38)49-31(44)50-33(3,4)22-43-19-15-30(16-20-43)48-28-11-7-26(8-12-28)46-24-35(39,40)41/h5-12,29-30H,13-24H2,1-4H3
InChIKeyPFXXEHDFLPEFQZ-UHFFFAOYSA-N
XLogP7.67
TPSA78.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.75
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidine;hydrochloride
CID 66593025
[1-[4-[4-[[4-(2-methoxy-4-nitrophenoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]-2-methylpropan-2-yl] carbamate
CID 68967040
2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]acetamide
CID 67524289
4-(4-tert-butylphenoxy)-1-ethylpiperidine
CID 118546891
1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-methyl-3-phenoxypropan-2-ol
CID 141041968
tert-butyl 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate
CID 68847847
(2S)-4,4,4-trifluoro-1-[4-(4-methylphenoxy)piperidin-1-yl]butan-2-ol
CID 124621263
5-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 70270977
[4-(4-chlorophenoxy)piperidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 67169308
N-[(5S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-5-yl]-2-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]acetamide
CID 54575908
4-[4-[3-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carbonyl]benzamide
CID 67170684
2-[(4S)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid
CID 129488958

Frequently Asked Questions

What is the IUPAC name of bis[2-methyl-1-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]propan-2-yl] carbonate?
The IUPAC name of bis[2-methyl-1-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]propan-2-yl] carbonate (CID 89453212) is bis[2-methyl-1-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]propan-2-yl] carbonate.
What is the SMILES notation for bis[2-methyl-1-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]propan-2-yl] carbonate?
The canonical SMILES for bis[2-methyl-1-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]propan-2-yl] carbonate is CC(C)(CN1CCC(Oc2ccc(OCC(F)(F)F)cc2)CC1)OC(=O)OC(C)(C)CN1CCC(Oc2ccc(OCC(F)(F)F)cc2)CC1.
What is the InChIKey of bis[2-methyl-1-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]propan-2-yl] carbonate?
The InChIKey is PFXXEHDFLPEFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F6N2O7/c1-32(2,21-42-17-13-29(14-18-42)47-27-9-5-25(6-10-27)45-23-34(36,37)38)49-31(44)50-33(3,4)22-43-19-15-30(16-20-43)48-28-11-7-26(8-12-28)46-24-35(39,40)41/h5-12,29-30H,13-24H2,1-4H3.
What are the key properties of bis[2-methyl-1-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]propan-2-yl] carbonate?
bis[2-methyl-1-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]propan-2-yl] carbonate has a molecular weight of 720.75 g/mol, XLogP of 7.67, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-methyl-1-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]propan-2-yl] carbonate is sourced from PubChem (CID 89453212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).