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

C25H33F2N3O3 — CID 28961239

IUPAC(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol
SMILESCN1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H33F2N3O3/c1-28-10-12-30(13-11-28)24-22(33-23(17-31)25(24)32)16-29(14-18-2-6-20(26)7-3-18)15-19-4-8-21(27)9-5-19/h2-9,22-25,31-32H,10-17H2,1H3/t22-,23+,24+,25-/m1/s1
InChIKeyCEZFGUWKXRRWDV-WSOYEBOPSA-N
MW461.55 g/mol
LogP1.70
Rot. Bonds8

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

(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol (PubChem CID 28961239) has the molecular formula C25H33F2N3O3 and a molecular weight of 461.55 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol
PubChem CID28961239
Molecular FormulaC25H33F2N3O3
Molecular Weight461.55 g/mol
Exact Mass461.25
IUPAC Name(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol
SMILESCN1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H33F2N3O3/c1-28-10-12-30(13-11-28)24-22(33-23(17-31)25(24)32)16-29(14-18-2-6-20(26)7-3-18)15-19-4-8-21(27)9-5-19/h2-9,22-25,31-32H,10-17H2,1H3/t22-,23+,24+,25-/m1/s1
InChIKeyCEZFGUWKXRRWDV-WSOYEBOPSA-N
XLogP1.70
TPSA59.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 51.70
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-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol (CID 28961239) is (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol is CN1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)CC1.
What is the InChIKey of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol?
The InChIKey is CEZFGUWKXRRWDV-WSOYEBOPSA-N. The full InChI is InChI=1S/C25H33F2N3O3/c1-28-10-12-30(13-11-28)24-22(33-23(17-31)25(24)32)16-29(14-18-2-6-20(26)7-3-18)15-19-4-8-21(27)9-5-19/h2-9,22-25,31-32H,10-17H2,1H3/t22-,23+,24+,25-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol?
(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol has a molecular weight of 461.55 g/mol, XLogP of 1.70, 8 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-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol is sourced from PubChem (CID 28961239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).