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

C21H32FN3O4 — CID 28961883

IUPAC(2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol
SMILESOC[C@@H]1O[C@H](CNC2CCOCC2)[C@H](N2CCN(c3ccc(F)cc3)CC2)[C@@H]1O
InChIInChI=1S/C21H32FN3O4/c22-15-1-3-17(4-2-15)24-7-9-25(10-8-24)20-18(29-19(14-26)21(20)27)13-23-16-5-11-28-12-6-16/h1-4,16,18-21,23,26-27H,5-14H2/t18-,19+,20+,21-/m1/s1
InChIKeyXBCOETPLMQLGIG-IVAOSVALSA-N
MW409.50 g/mol
LogP0.21
Rot. Bonds6

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

(2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol (PubChem CID 28961883) has the molecular formula C21H32FN3O4 and a molecular weight of 409.50 g/mol. Its IUPAC name is (2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol
PubChem CID28961883
Molecular FormulaC21H32FN3O4
Molecular Weight409.50 g/mol
Exact Mass409.24
IUPAC Name(2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol
SMILESOC[C@@H]1O[C@H](CNC2CCOCC2)[C@H](N2CCN(c3ccc(F)cc3)CC2)[C@@H]1O
InChIInChI=1S/C21H32FN3O4/c22-15-1-3-17(4-2-15)24-7-9-25(10-8-24)20-18(29-19(14-26)21(20)27)13-23-16-5-11-28-12-6-16/h1-4,16,18-21,23,26-27H,5-14H2/t18-,19+,20+,21-/m1/s1
InChIKeyXBCOETPLMQLGIG-IVAOSVALSA-N
XLogP0.21
TPSA77.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 50.21
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-[(oxan-4-ylamino)methyl]oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol (CID 28961883) is (2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol is OC[C@@H]1O[C@H](CNC2CCOCC2)[C@H](N2CCN(c3ccc(F)cc3)CC2)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol?
The InChIKey is XBCOETPLMQLGIG-IVAOSVALSA-N. The full InChI is InChI=1S/C21H32FN3O4/c22-15-1-3-17(4-2-15)24-7-9-25(10-8-24)20-18(29-19(14-26)21(20)27)13-23-16-5-11-28-12-6-16/h1-4,16,18-21,23,26-27H,5-14H2/t18-,19+,20+,21-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol?
(2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol has a molecular weight of 409.50 g/mol, XLogP of 0.21, 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-[(oxan-4-ylamino)methyl]oxolan-3-ol is sourced from PubChem (CID 28961883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).