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

C22H43FN4O3+2 — CID 163140575

IUPAC(4-fluorocyclohexyl)methyl-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium
SMILESOCC1OC(C[NH2+]CC2CCC(F)CC2)C(N2CCN(C3CCCC[NH2+]3)CC2)C1O
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
InChIKeyLVMHCOMELJCYKH-UHFFFAOYSA-P
MW430.61 g/mol
LogP-1.74
Rot. Bonds7

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

(4-fluorocyclohexyl)methyl-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium (PubChem CID 163140575) has the molecular formula C22H43FN4O3+2 and a molecular weight of 430.61 g/mol. Its IUPAC name is (4-fluorocyclohexyl)methyl-[[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-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium
PubChem CID163140575
Molecular FormulaC22H43FN4O3+2
Molecular Weight430.61 g/mol
Exact Mass430.33
IUPAC Name(4-fluorocyclohexyl)methyl-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium
SMILESOCC1OC(C[NH2+]CC2CCC(F)CC2)C(N2CCN(C3CCCC[NH2+]3)CC2)C1O
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
InChIKeyLVMHCOMELJCYKH-UHFFFAOYSA-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

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Related Compounds

[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl-(oxan-4-yl)azanium
CID 163181563
N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]oxolane-2-carboxamide
CID 163173261
(2S,3R,4S,5R)-5-(aminomethyl)-2-(hydroxymethyl)-4-morpholin-4-yloxolan-3-ol
CID 131632101
N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]methanesulfonamide
CID 163132593
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-piperidin-1-yloxolan-3-ol;dihydrochloride
CID 146118858
2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol
CID 163181564
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-morpholin-4-yl-5-[(propan-2-ylamino)methyl]oxolan-3-ol
CID 28961377
2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol
CID 163141898
5-[[(3-chlorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol
CID 163135787
(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol
CID 28962406
(2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol
CID 28961891
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-3-propan-2-ylurea
CID 28961554

Frequently Asked Questions

What is the IUPAC name of (4-fluorocyclohexyl)methyl-[[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-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium (CID 163140575) is (4-fluorocyclohexyl)methyl-[[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-[[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-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium is OCC1OC(C[NH2+]CC2CCC(F)CC2)C(N2CCN(C3CCCC[NH2+]3)CC2)C1O.
What is the InChIKey of (4-fluorocyclohexyl)methyl-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium?
The InChIKey is LVMHCOMELJCYKH-UHFFFAOYSA-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.
What are the key properties of (4-fluorocyclohexyl)methyl-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium?
(4-fluorocyclohexyl)methyl-[[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-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium is sourced from PubChem (CID 163140575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).