(2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol

C22H35FN4O3 — CID 28961881

IUPAC(2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol
SMILESCN1CCC(NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C22H35FN4O3/c1-25-8-6-17(7-9-25)24-14-19-21(22(29)20(15-28)30-19)27-12-10-26(11-13-27)18-4-2-16(23)3-5-18/h2-5,17,19-22,24,28-29H,6-15H2,1H3/t19-,20+,21+,22-/m1/s1
InChIKeyQKLMOZCHNNJGFI-CLAROIROSA-N
MW422.55 g/mol
LogP0.12
Rot. Bonds6

About (2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol

(2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol (PubChem CID 28961881) has the molecular formula C22H35FN4O3 and a molecular weight of 422.55 g/mol. Its IUPAC name is (2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol
PubChem CID28961881
Molecular FormulaC22H35FN4O3
Molecular Weight422.55 g/mol
Exact Mass422.27
IUPAC Name(2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol
SMILESCN1CCC(NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C22H35FN4O3/c1-25-8-6-17(7-9-25)24-14-19-21(22(29)20(15-28)30-19)27-12-10-26(11-13-27)18-4-2-16(23)3-5-18/h2-5,17,19-22,24,28-29H,6-15H2,1H3/t19-,20+,21+,22-/m1/s1
InChIKeyQKLMOZCHNNJGFI-CLAROIROSA-N
XLogP0.12
TPSA71.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol (CID 28961881) is (2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol is CN1CCC(NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of (2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol?
The InChIKey is QKLMOZCHNNJGFI-CLAROIROSA-N. The full InChI is InChI=1S/C22H35FN4O3/c1-25-8-6-17(7-9-25)24-14-19-21(22(29)20(15-28)30-19)27-12-10-26(11-13-27)18-4-2-16(23)3-5-18/h2-5,17,19-22,24,28-29H,6-15H2,1H3/t19-,20+,21+,22-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol?
(2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol has a molecular weight of 422.55 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol is sourced from PubChem (CID 28961881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).