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

C23H30FN3O3 — CID 28961415

IUPAC(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
SMILESOC[C@@H]1O[C@H](CNCc2ccc(F)cc2)[C@H](N2CCN(c3ccccc3)CC2)[C@@H]1O
InChIInChI=1S/C23H30FN3O3/c24-18-8-6-17(7-9-18)14-25-15-20-22(23(29)21(16-28)30-20)27-12-10-26(11-13-27)19-4-2-1-3-5-19/h1-9,20-23,25,28-29H,10-16H2/t20-,21+,22+,23-/m1/s1
InChIKeyIRTDDRXKLWHUSH-WZYRSQIMSA-N
MW415.51 g/mol
LogP1.23
Rot. Bonds7

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

(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol (PubChem CID 28961415) has the molecular formula C23H30FN3O3 and a molecular weight of 415.51 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
PubChem CID28961415
Molecular FormulaC23H30FN3O3
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC Name(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
SMILESOC[C@@H]1O[C@H](CNCc2ccc(F)cc2)[C@H](N2CCN(c3ccccc3)CC2)[C@@H]1O
InChIInChI=1S/C23H30FN3O3/c24-18-8-6-17(7-9-18)14-25-15-20-22(23(29)21(16-28)30-20)27-12-10-26(11-13-27)19-4-2-1-3-5-19/h1-9,20-23,25,28-29H,10-16H2/t20-,21+,22+,23-/m1/s1
InChIKeyIRTDDRXKLWHUSH-WZYRSQIMSA-N
XLogP1.23
TPSA68.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(4-{[4-(morpholin-4-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol
CID 166625079
(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-morpholin-4-yloxolan-3-ol
CID 28961297
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 28961346
1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea
CID 28961407
N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyacetamide
CID 28961846
N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzamide
CID 28961851
3-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzamide
CID 28961852
N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 28961865
(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
(2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol
CID 28961883
(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 28961888
(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 28961893

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol (CID 28961415) is (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol is OC[C@@H]1O[C@H](CNCc2ccc(F)cc2)[C@H](N2CCN(c3ccccc3)CC2)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol?
The InChIKey is IRTDDRXKLWHUSH-WZYRSQIMSA-N. The full InChI is InChI=1S/C23H30FN3O3/c24-18-8-6-17(7-9-18)14-25-15-20-22(23(29)21(16-28)30-20)27-12-10-26(11-13-27)19-4-2-1-3-5-19/h1-9,20-23,25,28-29H,10-16H2/t20-,21+,22+,23-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol?
(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol has a molecular weight of 415.51 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol is sourced from PubChem (CID 28961415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).