bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]-pyridin-1-ium-1-ylboranuide

C27H23BF10N2 — CID 139109547

IUPACbis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]-pyridin-1-ium-1-ylboranuide
SMILESFc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)([C@H]2CCC[C@@H]2N2CCCCC2)[n+]2ccccc2)c(F)c1F
InChIInChI=1S/C27H23BF10N2/c29-18-16(19(30)23(34)26(37)22(18)33)28(40-12-5-2-6-13-40,17-20(31)24(35)27(38)25(36)21(17)32)14-8-7-9-15(14)39-10-3-1-4-11-39/h2,5-6,12-15H,1,3-4,7-11H2/t14-,15-/m0/s1
InChIKeyUSSUKDADYFLQCJ-GJZGRUSLSA-N
MW576.29 g/mol
LogP5.38
Rot. Bonds5

About bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]-pyridin-1-ium-1-ylboranuide

bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]-pyridin-1-ium-1-ylboranuide (PubChem CID 139109547) has the molecular formula C27H23BF10N2 and a molecular weight of 576.29 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]-pyridin-1-ium-1-ylboranuide.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]-pyridin-1-ium-1-ylboranuide
PubChem CID139109547
Molecular FormulaC27H23BF10N2
Molecular Weight576.29 g/mol
Exact Mass576.18
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]-pyridin-1-ium-1-ylboranuide
SMILESFc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)([C@H]2CCC[C@@H]2N2CCCCC2)[n+]2ccccc2)c(F)c1F
InChIInChI=1S/C27H23BF10N2/c29-18-16(19(30)23(34)26(37)22(18)33)28(40-12-5-2-6-13-40,17-20(31)24(35)27(38)25(36)21(17)32)14-8-7-9-15(14)39-10-3-1-4-11-39/h2,5-6,12-15H,1,3-4,7-11H2/t14-,15-/m0/s1
InChIKeyUSSUKDADYFLQCJ-GJZGRUSLSA-N
XLogP5.38
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.29
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

Analyze bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]-pyridin-1-ium-1-ylboranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]-pyridin-1-ium-1-ylboranuide?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]-pyridin-1-ium-1-ylboranuide (CID 139109547) is bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]-pyridin-1-ium-1-ylboranuide.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]-pyridin-1-ium-1-ylboranuide?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]-pyridin-1-ium-1-ylboranuide is Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)([C@H]2CCC[C@@H]2N2CCCCC2)[n+]2ccccc2)c(F)c1F.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]-pyridin-1-ium-1-ylboranuide?
The InChIKey is USSUKDADYFLQCJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C27H23BF10N2/c29-18-16(19(30)23(34)26(37)22(18)33)28(40-12-5-2-6-13-40,17-20(31)24(35)27(38)25(36)21(17)32)14-8-7-9-15(14)39-10-3-1-4-11-39/h2,5-6,12-15H,1,3-4,7-11H2/t14-,15-/m0/s1.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]-pyridin-1-ium-1-ylboranuide?
bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]-pyridin-1-ium-1-ylboranuide has a molecular weight of 576.29 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]-pyridin-1-ium-1-ylboranuide is sourced from PubChem (CID 139109547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).