3-[3-(trifluoromethoxy)phenoxy]-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]propan-2-yl]oxypropyl]piperidine

C30H32F12N2O5 — CID 142768056

IUPAC3-[3-(trifluoromethoxy)phenoxy]-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]propan-2-yl]oxypropyl]piperidine
SMILESFC(F)(F)Oc1cccc(OC2CCCN(C[C@H](O[C@@H](CN3CCCC(Oc4cccc(OC(F)(F)F)c4)C3)C(F)(F)F)C(F)(F)F)C2)c1
InChIInChI=1S/C30H32F12N2O5/c31-27(32,33)25(17-43-11-3-9-23(15-43)45-19-5-1-7-21(13-19)48-29(37,38)39)47-26(28(34,35)36)18-44-12-4-10-24(16-44)46-20-6-2-8-22(14-20)49-30(40,41)42/h1-2,5-8,13-14,23-26H,3-4,9-12,15-18H2/t23?,24?,25-,26-/m0/s1
InChIKeyUBDGXOWNGJMUIE-HDLCADABSA-N
MW728.57 g/mol
LogP7.75
Rot. Bonds12

About 3-[3-(trifluoromethoxy)phenoxy]-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]propan-2-yl]oxypropyl]piperidine

3-[3-(trifluoromethoxy)phenoxy]-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]propan-2-yl]oxypropyl]piperidine (PubChem CID 142768056) has the molecular formula C30H32F12N2O5 and a molecular weight of 728.57 g/mol. Its IUPAC name is 3-[3-(trifluoromethoxy)phenoxy]-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]propan-2-yl]oxypropyl]piperidine.

Molecular Properties

Compound Name3-[3-(trifluoromethoxy)phenoxy]-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]propan-2-yl]oxypropyl]piperidine
PubChem CID142768056
Molecular FormulaC30H32F12N2O5
Molecular Weight728.57 g/mol
Exact Mass728.21
IUPAC Name3-[3-(trifluoromethoxy)phenoxy]-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]propan-2-yl]oxypropyl]piperidine
SMILESFC(F)(F)Oc1cccc(OC2CCCN(C[C@H](O[C@@H](CN3CCCC(Oc4cccc(OC(F)(F)F)c4)C3)C(F)(F)F)C(F)(F)F)C2)c1
InChIInChI=1S/C30H32F12N2O5/c31-27(32,33)25(17-43-11-3-9-23(15-43)45-19-5-1-7-21(13-19)48-29(37,38)39)47-26(28(34,35)36)18-44-12-4-10-24(16-44)46-20-6-2-8-22(14-20)49-30(40,41)42/h1-2,5-8,13-14,23-26H,3-4,9-12,15-18H2/t23?,24?,25-,26-/m0/s1
InChIKeyUBDGXOWNGJMUIE-HDLCADABSA-N
XLogP7.75
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.57
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[3-(trifluoromethoxy)phenoxy]-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]propan-2-yl]oxypropyl]piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethoxy)phenoxy]-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]propan-2-yl]oxypropyl]piperidine?
The IUPAC name of 3-[3-(trifluoromethoxy)phenoxy]-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]propan-2-yl]oxypropyl]piperidine (CID 142768056) is 3-[3-(trifluoromethoxy)phenoxy]-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]propan-2-yl]oxypropyl]piperidine.
What is the SMILES notation for 3-[3-(trifluoromethoxy)phenoxy]-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]propan-2-yl]oxypropyl]piperidine?
The canonical SMILES for 3-[3-(trifluoromethoxy)phenoxy]-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]propan-2-yl]oxypropyl]piperidine is FC(F)(F)Oc1cccc(OC2CCCN(C[C@H](O[C@@H](CN3CCCC(Oc4cccc(OC(F)(F)F)c4)C3)C(F)(F)F)C(F)(F)F)C2)c1.
What is the InChIKey of 3-[3-(trifluoromethoxy)phenoxy]-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]propan-2-yl]oxypropyl]piperidine?
The InChIKey is UBDGXOWNGJMUIE-HDLCADABSA-N. The full InChI is InChI=1S/C30H32F12N2O5/c31-27(32,33)25(17-43-11-3-9-23(15-43)45-19-5-1-7-21(13-19)48-29(37,38)39)47-26(28(34,35)36)18-44-12-4-10-24(16-44)46-20-6-2-8-22(14-20)49-30(40,41)42/h1-2,5-8,13-14,23-26H,3-4,9-12,15-18H2/t23?,24?,25-,26-/m0/s1.
What are the key properties of 3-[3-(trifluoromethoxy)phenoxy]-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]propan-2-yl]oxypropyl]piperidine?
3-[3-(trifluoromethoxy)phenoxy]-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]propan-2-yl]oxypropyl]piperidine has a molecular weight of 728.57 g/mol, XLogP of 7.75, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethoxy)phenoxy]-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]propan-2-yl]oxypropyl]piperidine is sourced from PubChem (CID 142768056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).