[3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3,5-difluoro-4-[2-oxo-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]ethyl]phenoxy]propyl]piperidine-1-carboxylate

C31H44F5N3O10 — CID 171744344

IUPAC[3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3,5-difluoro-4-[2-oxo-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]ethyl]phenoxy]propyl]piperidine-1-carboxylate
SMILESO=C(Cc1c(F)cc(OCCCC2CCN(C(=O)OC3(C(F)(F)F)COC3)CC2)cc1F)N1CCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC1
InChIInChI=1S/C31H44F5N3O10/c32-22-12-20(48-11-1-2-19-3-5-39(6-4-19)29(46)49-30(17-47-18-30)31(34,35)36)13-23(33)21(22)14-26(43)38-9-7-37(8-10-38)15-24(41)27(44)28(45)25(42)16-40/h12-13,19,24-25,27-28,40-42,44-45H,1-11,14-18H2/t24-,25+,27+,28+/m0/s1
InChIKeyKYOASLHBCBKFHS-PAVXMLEDSA-N
MW713.69 g/mol
LogP0.43
Rot. Bonds14

About [3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3,5-difluoro-4-[2-oxo-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]ethyl]phenoxy]propyl]piperidine-1-carboxylate

[3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3,5-difluoro-4-[2-oxo-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]ethyl]phenoxy]propyl]piperidine-1-carboxylate (PubChem CID 171744344) has the molecular formula C31H44F5N3O10 and a molecular weight of 713.69 g/mol. Its IUPAC name is [3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3,5-difluoro-4-[2-oxo-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]ethyl]phenoxy]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3,5-difluoro-4-[2-oxo-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]ethyl]phenoxy]propyl]piperidine-1-carboxylate
PubChem CID171744344
Molecular FormulaC31H44F5N3O10
Molecular Weight713.69 g/mol
Exact Mass713.29
IUPAC Name[3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3,5-difluoro-4-[2-oxo-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]ethyl]phenoxy]propyl]piperidine-1-carboxylate
SMILESO=C(Cc1c(F)cc(OCCCC2CCN(C(=O)OC3(C(F)(F)F)COC3)CC2)cc1F)N1CCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC1
InChIInChI=1S/C31H44F5N3O10/c32-22-12-20(48-11-1-2-19-3-5-39(6-4-19)29(46)49-30(17-47-18-30)31(34,35)36)13-23(33)21(22)14-26(43)38-9-7-37(8-10-38)15-24(41)27(44)28(45)25(42)16-40/h12-13,19,24-25,27-28,40-42,44-45H,1-11,14-18H2/t24-,25+,27+,28+/m0/s1
InChIKeyKYOASLHBCBKFHS-PAVXMLEDSA-N
XLogP0.43
TPSA172.70 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.69
LogP ≤ 50.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3,5-difluoro-4-[2-oxo-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]ethyl]phenoxy]propyl]piperidine-1-carboxylate with MolForge

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Related Compounds

2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[4-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]piperazin-1-yl]ethanone
CID 165404341
2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone
CID 165038784
[3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3-fluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]piperidine-1-carboxylate
CID 164773797
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,3R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone
CID 165404339
formyl 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-2-[4-(2,3,4,5,6-pentahydroxyhexyl)piperazin-1-yl]acetate
CID 174188957
2-[4-[3-[1-[1-(3-amino-2-chloropropyl)-1-methylpyrrolidin-1-ium-2-yl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
CID 165404547
2-[2,6-difluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde
CID 174188935
(3S)-1-[2-[4-[3-[1-(1-cyclononyl-5-ethoxy-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]acetyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-3-carboxamide
CID 167070479
1-[(3aR,6aR)-1-(2,3,4,5,6-pentahydroxyhexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]ethanone
CID 174188963
2-[5-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-fluoro-2-pyridinyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone
CID 165042399
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone
CID 171744227
1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone
CID 167070461

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3,5-difluoro-4-[2-oxo-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]ethyl]phenoxy]propyl]piperidine-1-carboxylate?
The IUPAC name of [3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3,5-difluoro-4-[2-oxo-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]ethyl]phenoxy]propyl]piperidine-1-carboxylate (CID 171744344) is [3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3,5-difluoro-4-[2-oxo-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]ethyl]phenoxy]propyl]piperidine-1-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3,5-difluoro-4-[2-oxo-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]ethyl]phenoxy]propyl]piperidine-1-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3,5-difluoro-4-[2-oxo-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]ethyl]phenoxy]propyl]piperidine-1-carboxylate is O=C(Cc1c(F)cc(OCCCC2CCN(C(=O)OC3(C(F)(F)F)COC3)CC2)cc1F)N1CCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC1.
What is the InChIKey of [3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3,5-difluoro-4-[2-oxo-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]ethyl]phenoxy]propyl]piperidine-1-carboxylate?
The InChIKey is KYOASLHBCBKFHS-PAVXMLEDSA-N. The full InChI is InChI=1S/C31H44F5N3O10/c32-22-12-20(48-11-1-2-19-3-5-39(6-4-19)29(46)49-30(17-47-18-30)31(34,35)36)13-23(33)21(22)14-26(43)38-9-7-37(8-10-38)15-24(41)27(44)28(45)25(42)16-40/h12-13,19,24-25,27-28,40-42,44-45H,1-11,14-18H2/t24-,25+,27+,28+/m0/s1.
What are the key properties of [3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3,5-difluoro-4-[2-oxo-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]ethyl]phenoxy]propyl]piperidine-1-carboxylate?
[3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3,5-difluoro-4-[2-oxo-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]ethyl]phenoxy]propyl]piperidine-1-carboxylate has a molecular weight of 713.69 g/mol, XLogP of 0.43, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3,5-difluoro-4-[2-oxo-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]ethyl]phenoxy]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 171744344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).