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

C18H28FN3O3 — CID 28961893

IUPAC(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCN(C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H28FN3O3/c1-20(2)11-15-17(18(24)16(12-23)25-15)22-9-7-21(8-10-22)14-5-3-13(19)4-6-14/h3-6,15-18,23-24H,7-12H2,1-2H3/t15-,16+,17+,18-/m1/s1
InChIKeyNJWGYLCPYDTWLR-VSZNYVQBSA-N
MW353.44 g/mol
LogP-0.00
Rot. Bonds5

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

(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 28961893) has the molecular formula C18H28FN3O3 and a molecular weight of 353.44 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID28961893
Molecular FormulaC18H28FN3O3
Molecular Weight353.44 g/mol
Exact Mass353.21
IUPAC Name(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCN(C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H28FN3O3/c1-20(2)11-15-17(18(24)16(12-23)25-15)22-9-7-21(8-10-22)14-5-3-13(19)4-6-14/h3-6,15-18,23-24H,7-12H2,1-2H3/t15-,16+,17+,18-/m1/s1
InChIKeyNJWGYLCPYDTWLR-VSZNYVQBSA-N
XLogP-0.00
TPSA59.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 28961893) is (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol is CN(C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is NJWGYLCPYDTWLR-VSZNYVQBSA-N. The full InChI is InChI=1S/C18H28FN3O3/c1-20(2)11-15-17(18(24)16(12-23)25-15)22-9-7-21(8-10-22)14-5-3-13(19)4-6-14/h3-6,15-18,23-24H,7-12H2,1-2H3/t15-,16+,17+,18-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 353.44 g/mol, XLogP of -0.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 28961893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).