5,5-bis(2,3,4,5,6-pentafluorophenyl)-2-[(2S)-1-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-yl]-1,4-dioxa-3-aza-2-azonia-5-boranuidacyclopent-2-ene

C24H24BF10N3O2 — CID 139049473

IUPAC5,5-bis(2,3,4,5,6-pentafluorophenyl)-2-[(2S)-1-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-yl]-1,4-dioxa-3-aza-2-azonia-5-boranuidacyclopent-2-ene
SMILESC[C@@H](CN1C(C)(C)CCCC1(C)C)[N+]1=NO[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)O1
InChIInChI=1S/C24H24BF10N3O2/c1-10(9-37-23(2,3)7-6-8-24(37,4)5)38-36-39-25(40-38,11-13(26)17(30)21(34)18(31)14(11)27)12-15(28)19(32)22(35)20(33)16(12)29/h10H,6-9H2,1-5H3/t10-/m0/s1
InChIKeyAATOJVWOPUYOPP-JTQLQIEISA-N
MW587.27 g/mol
LogP5.41
Rot. Bonds5

About 5,5-bis(2,3,4,5,6-pentafluorophenyl)-2-[(2S)-1-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-yl]-1,4-dioxa-3-aza-2-azonia-5-boranuidacyclopent-2-ene

5,5-bis(2,3,4,5,6-pentafluorophenyl)-2-[(2S)-1-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-yl]-1,4-dioxa-3-aza-2-azonia-5-boranuidacyclopent-2-ene (PubChem CID 139049473) has the molecular formula C24H24BF10N3O2 and a molecular weight of 587.27 g/mol. Its IUPAC name is 5,5-bis(2,3,4,5,6-pentafluorophenyl)-2-[(2S)-1-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-yl]-1,4-dioxa-3-aza-2-azonia-5-boranuidacyclopent-2-ene.

Molecular Properties

Compound Name5,5-bis(2,3,4,5,6-pentafluorophenyl)-2-[(2S)-1-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-yl]-1,4-dioxa-3-aza-2-azonia-5-boranuidacyclopent-2-ene
PubChem CID139049473
Molecular FormulaC24H24BF10N3O2
Molecular Weight587.27 g/mol
Exact Mass587.18
IUPAC Name5,5-bis(2,3,4,5,6-pentafluorophenyl)-2-[(2S)-1-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-yl]-1,4-dioxa-3-aza-2-azonia-5-boranuidacyclopent-2-ene
SMILESC[C@@H](CN1C(C)(C)CCCC1(C)C)[N+]1=NO[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)O1
InChIInChI=1S/C24H24BF10N3O2/c1-10(9-37-23(2,3)7-6-8-24(37,4)5)38-36-39-25(40-38,11-13(26)17(30)21(34)18(31)14(11)27)12-15(28)19(32)22(35)20(33)16(12)29/h10H,6-9H2,1-5H3/t10-/m0/s1
InChIKeyAATOJVWOPUYOPP-JTQLQIEISA-N
XLogP5.41
TPSA37.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.27
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5,5-bis(2,3,4,5,6-pentafluorophenyl)-2-[(2S)-1-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-yl]-1,4-dioxa-3-aza-2-azonia-5-boranuidacyclopent-2-ene with MolForge

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Related Compounds

2,2,6,6-tetramethyl-1-[10-(2,2,6,6-tetramethylpiperidin-1-yl)decyl]piperidine
CID 46232797
[1-phenoxy-3-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-yl] acetate
CID 57020685
1,2,2,6,6-pentamethylpiperidine
CID 6603
N-[[2-(3,3-dimethylpiperidin-1-yl)-3-fluoro-4-pyridinyl]methyl]propan-2-amine
CID 105389973
2,2,6,6-tetramethyl-N,N-di(propan-2-yl)piperidin-1-amine
CID 57218894
5-fluoro-1'-[(2R)-2-[(2R)-oxolan-2-yl]propyl]spiro[1,2-dihydroindole-3,4'-piperidine];molecular hydrogen
CID 161412318
bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]boranuide
CID 139124705
1-(3-methylthiophen-2-yl)oxy-3-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-ol
CID 3065855
1-(4-methoxythiophen-3-yl)oxy-3-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 3065858
Tempo
CID 2724126
1,2,2,6,6-pentamethylpiperidine iodide
CID 5315073
[2-(3,3-dimethylpiperidin-1-yl)-3-fluoro-4-pyridinyl]methanamine
CID 105389976

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(2,3,4,5,6-pentafluorophenyl)-2-[(2S)-1-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-yl]-1,4-dioxa-3-aza-2-azonia-5-boranuidacyclopent-2-ene?
The IUPAC name of 5,5-bis(2,3,4,5,6-pentafluorophenyl)-2-[(2S)-1-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-yl]-1,4-dioxa-3-aza-2-azonia-5-boranuidacyclopent-2-ene (CID 139049473) is 5,5-bis(2,3,4,5,6-pentafluorophenyl)-2-[(2S)-1-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-yl]-1,4-dioxa-3-aza-2-azonia-5-boranuidacyclopent-2-ene.
What is the SMILES notation for 5,5-bis(2,3,4,5,6-pentafluorophenyl)-2-[(2S)-1-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-yl]-1,4-dioxa-3-aza-2-azonia-5-boranuidacyclopent-2-ene?
The canonical SMILES for 5,5-bis(2,3,4,5,6-pentafluorophenyl)-2-[(2S)-1-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-yl]-1,4-dioxa-3-aza-2-azonia-5-boranuidacyclopent-2-ene is C[C@@H](CN1C(C)(C)CCCC1(C)C)[N+]1=NO[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)O1.
What is the InChIKey of 5,5-bis(2,3,4,5,6-pentafluorophenyl)-2-[(2S)-1-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-yl]-1,4-dioxa-3-aza-2-azonia-5-boranuidacyclopent-2-ene?
The InChIKey is AATOJVWOPUYOPP-JTQLQIEISA-N. The full InChI is InChI=1S/C24H24BF10N3O2/c1-10(9-37-23(2,3)7-6-8-24(37,4)5)38-36-39-25(40-38,11-13(26)17(30)21(34)18(31)14(11)27)12-15(28)19(32)22(35)20(33)16(12)29/h10H,6-9H2,1-5H3/t10-/m0/s1.
What are the key properties of 5,5-bis(2,3,4,5,6-pentafluorophenyl)-2-[(2S)-1-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-yl]-1,4-dioxa-3-aza-2-azonia-5-boranuidacyclopent-2-ene?
5,5-bis(2,3,4,5,6-pentafluorophenyl)-2-[(2S)-1-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-yl]-1,4-dioxa-3-aza-2-azonia-5-boranuidacyclopent-2-ene has a molecular weight of 587.27 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(2,3,4,5,6-pentafluorophenyl)-2-[(2S)-1-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-yl]-1,4-dioxa-3-aza-2-azonia-5-boranuidacyclopent-2-ene is sourced from PubChem (CID 139049473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).