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

C25H33F2N3O3 — CID 74577744

IUPAC5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol
SMILESCN1CCN(C2C(CN(Cc3ccc(F)cc3)Cc3ccc(F)cc3)OC(CO)C2O)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
InChIKeyCEZFGUWKXRRWDV-UHFFFAOYSA-N
MW461.55 g/mol
LogP1.70
Rot. Bonds8

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

5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol (PubChem CID 74577744) has the molecular formula C25H33F2N3O3 and a molecular weight of 461.55 g/mol. Its IUPAC name is 5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol.

Molecular Properties

Compound Name5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol
PubChem CID74577744
Molecular FormulaC25H33F2N3O3
Molecular Weight461.55 g/mol
Exact Mass461.25
IUPAC Name5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol
SMILESCN1CCN(C2C(CN(Cc3ccc(F)cc3)Cc3ccc(F)cc3)OC(CO)C2O)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
InChIKeyCEZFGUWKXRRWDV-UHFFFAOYSA-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

Analyze 5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol?
The IUPAC name of 5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol (CID 74577744) is 5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol.
What is the SMILES notation for 5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol?
The canonical SMILES for 5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol is CN1CCN(C2C(CN(Cc3ccc(F)cc3)Cc3ccc(F)cc3)OC(CO)C2O)CC1.
What is the InChIKey of 5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol?
The InChIKey is CEZFGUWKXRRWDV-UHFFFAOYSA-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.
What are the key properties of 5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol?
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 5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol is sourced from PubChem (CID 74577744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).