(2,3,5,6-tetrafluorophenyl) 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate

C34H37F7N6O5 — CID 167221456

IUPAC(2,3,5,6-tetrafluorophenyl) 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate
SMILESO=C(Oc1c(F)c(F)cc(F)c1F)c1ccc(N2CCC(CN3CCN(C[C@H]4OC[C@H](Nc5cncc(C(F)(F)F)n5)[C@@H](O)[C@H]4O)CC3)CC2)cc1
InChIInChI=1S/C34H37F7N6O5/c35-22-13-23(36)29(38)32(28(22)37)52-33(50)20-1-3-21(4-2-20)47-7-5-19(6-8-47)16-45-9-11-46(12-10-45)17-25-31(49)30(48)24(18-51-25)43-27-15-42-14-26(44-27)34(39,40)41/h1-4,13-15,19,24-25,30-31,48-49H,5-12,16-18H2,(H,43,44)/t24-,25+,30+,31-/m0/s1
InChIKeyBQGXKSKWFNRCQJ-AMZZPRKGSA-N
MW742.69 g/mol
LogP3.71
Rot. Bonds9

About (2,3,5,6-tetrafluorophenyl) 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate

(2,3,5,6-tetrafluorophenyl) 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate (PubChem CID 167221456) has the molecular formula C34H37F7N6O5 and a molecular weight of 742.69 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate
PubChem CID167221456
Molecular FormulaC34H37F7N6O5
Molecular Weight742.69 g/mol
Exact Mass742.27
IUPAC Name(2,3,5,6-tetrafluorophenyl) 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate
SMILESO=C(Oc1c(F)c(F)cc(F)c1F)c1ccc(N2CCC(CN3CCN(C[C@H]4OC[C@H](Nc5cncc(C(F)(F)F)n5)[C@@H](O)[C@H]4O)CC3)CC2)cc1
InChIInChI=1S/C34H37F7N6O5/c35-22-13-23(36)29(38)32(28(22)37)52-33(50)20-1-3-21(4-2-20)47-7-5-19(6-8-47)16-45-9-11-46(12-10-45)17-25-31(49)30(48)24(18-51-25)43-27-15-42-14-26(44-27)34(39,40)41/h1-4,13-15,19,24-25,30-31,48-49H,5-12,16-18H2,(H,43,44)/t24-,25+,30+,31-/m0/s1
InChIKeyBQGXKSKWFNRCQJ-AMZZPRKGSA-N
XLogP3.71
TPSA123.52 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.69
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,5,6-tetrafluorophenyl) 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate (CID 167221456) is (2,3,5,6-tetrafluorophenyl) 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate is O=C(Oc1c(F)c(F)cc(F)c1F)c1ccc(N2CCC(CN3CCN(C[C@H]4OC[C@H](Nc5cncc(C(F)(F)F)n5)[C@@H](O)[C@H]4O)CC3)CC2)cc1.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate?
The InChIKey is BQGXKSKWFNRCQJ-AMZZPRKGSA-N. The full InChI is InChI=1S/C34H37F7N6O5/c35-22-13-23(36)29(38)32(28(22)37)52-33(50)20-1-3-21(4-2-20)47-7-5-19(6-8-47)16-45-9-11-46(12-10-45)17-25-31(49)30(48)24(18-51-25)43-27-15-42-14-26(44-27)34(39,40)41/h1-4,13-15,19,24-25,30-31,48-49H,5-12,16-18H2,(H,43,44)/t24-,25+,30+,31-/m0/s1.
What are the key properties of (2,3,5,6-tetrafluorophenyl) 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate?
(2,3,5,6-tetrafluorophenyl) 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate has a molecular weight of 742.69 g/mol, XLogP of 3.71, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate is sourced from PubChem (CID 167221456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).