(4-fluorocyclohexyl)methyl-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium

C22H43FN4O3+2 — CID 163140577

IUPAC(4-fluorocyclohexyl)methyl-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium
SMILESOC[C@@H]1O[C@H](C[NH2+]CC2CCC(F)CC2)[C@@H](N2CCN(C3CCCC[NH2+]3)CC2)[C@@H]1O
InChIInChI=1S/C22H41FN4O3/c23-17-6-4-16(5-7-17)13-24-14-18-21(22(29)19(15-28)30-18)27-11-9-26(10-12-27)20-3-1-2-8-25-20/h16-22,24-25,28-29H,1-15H2/p+2/t16?,17?,18-,19+,20?,21-,22-/m1/s1
InChIKeyLVMHCOMELJCYKH-NWHINIQQSA-P
MW430.61 g/mol
LogP-1.74
Rot. Bonds7

About (4-fluorocyclohexyl)methyl-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium

(4-fluorocyclohexyl)methyl-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium (PubChem CID 163140577) has the molecular formula C22H43FN4O3+2 and a molecular weight of 430.61 g/mol. Its IUPAC name is (4-fluorocyclohexyl)methyl-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium.

Molecular Properties

Compound Name(4-fluorocyclohexyl)methyl-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium
PubChem CID163140577
Molecular FormulaC22H43FN4O3+2
Molecular Weight430.61 g/mol
Exact Mass430.33
IUPAC Name(4-fluorocyclohexyl)methyl-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium
SMILESOC[C@@H]1O[C@H](C[NH2+]CC2CCC(F)CC2)[C@@H](N2CCN(C3CCCC[NH2+]3)CC2)[C@@H]1O
InChIInChI=1S/C22H41FN4O3/c23-17-6-4-16(5-7-17)13-24-14-18-21(22(29)19(15-28)30-18)27-11-9-26(10-12-27)20-3-1-2-8-25-20/h16-22,24-25,28-29H,1-15H2/p+2/t16?,17?,18-,19+,20?,21-,22-/m1/s1
InChIKeyLVMHCOMELJCYKH-NWHINIQQSA-P
XLogP-1.74
TPSA89.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.61
LogP ≤ 5-1.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (4-fluorocyclohexyl)methyl-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium 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 (4-fluorocyclohexyl)methyl-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium?
The IUPAC name of (4-fluorocyclohexyl)methyl-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium (CID 163140577) is (4-fluorocyclohexyl)methyl-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium.
What is the SMILES notation for (4-fluorocyclohexyl)methyl-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium?
The canonical SMILES for (4-fluorocyclohexyl)methyl-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium is OC[C@@H]1O[C@H](C[NH2+]CC2CCC(F)CC2)[C@@H](N2CCN(C3CCCC[NH2+]3)CC2)[C@@H]1O.
What is the InChIKey of (4-fluorocyclohexyl)methyl-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium?
The InChIKey is LVMHCOMELJCYKH-NWHINIQQSA-P. The full InChI is InChI=1S/C22H41FN4O3/c23-17-6-4-16(5-7-17)13-24-14-18-21(22(29)19(15-28)30-18)27-11-9-26(10-12-27)20-3-1-2-8-25-20/h16-22,24-25,28-29H,1-15H2/p+2/t16?,17?,18-,19+,20?,21-,22-/m1/s1.
What are the key properties of (4-fluorocyclohexyl)methyl-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium?
(4-fluorocyclohexyl)methyl-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium has a molecular weight of 430.61 g/mol, XLogP of -1.74, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorocyclohexyl)methyl-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium is sourced from PubChem (CID 163140577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).