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

C22H41FN4O3 — CID 163140578

IUPAC(2S,3S,4S,5R)-5-[[(4-fluorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol
SMILESOC[C@@H]1O[C@H](CNCC2CCC(F)CC2)[C@@H](N2CCN(C3CCCCN3)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/t16?,17?,18-,19+,20?,21-,22-/m1/s1
InChIKeyLVMHCOMELJCYKH-NWHINIQQSA-N
MW428.59 g/mol
LogP0.31
Rot. Bonds7

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

(2S,3S,4S,5R)-5-[[(4-fluorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol (PubChem CID 163140578) has the molecular formula C22H41FN4O3 and a molecular weight of 428.59 g/mol. Its IUPAC name is (2S,3S,4S,5R)-5-[[(4-fluorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-5-[[(4-fluorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol
PubChem CID163140578
Molecular FormulaC22H41FN4O3
Molecular Weight428.59 g/mol
Exact Mass428.32
IUPAC Name(2S,3S,4S,5R)-5-[[(4-fluorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol
SMILESOC[C@@H]1O[C@H](CNCC2CCC(F)CC2)[C@@H](N2CCN(C3CCCCN3)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/t16?,17?,18-,19+,20?,21-,22-/m1/s1
InChIKeyLVMHCOMELJCYKH-NWHINIQQSA-N
XLogP0.31
TPSA80.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.59
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-5-[[(4-fluorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The IUPAC name of (2S,3S,4S,5R)-5-[[(4-fluorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol (CID 163140578) is (2S,3S,4S,5R)-5-[[(4-fluorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol.
What is the SMILES notation for (2S,3S,4S,5R)-5-[[(4-fluorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The canonical SMILES for (2S,3S,4S,5R)-5-[[(4-fluorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol is OC[C@@H]1O[C@H](CNCC2CCC(F)CC2)[C@@H](N2CCN(C3CCCCN3)CC2)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-5-[[(4-fluorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The InChIKey is LVMHCOMELJCYKH-NWHINIQQSA-N. 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/t16?,17?,18-,19+,20?,21-,22-/m1/s1.
What are the key properties of (2S,3S,4S,5R)-5-[[(4-fluorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol?
(2S,3S,4S,5R)-5-[[(4-fluorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol has a molecular weight of 428.59 g/mol, XLogP of 0.31, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-5-[[(4-fluorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol is sourced from PubChem (CID 163140578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).