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

C29H37Cl3F2N4O3 — CID 146118555

IUPAC(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol;trihydrochloride
SMILESCl.Cl.Cl.OC[C@@H]1O[C@H](CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)[C@H](N2CCN(c3ccccn3)CC2)[C@@H]1O
InChIInChI=1S/C29H34F2N4O3.3ClH/c30-23-8-4-21(5-9-23)17-33(18-22-6-10-24(31)11-7-22)19-25-28(29(37)26(20-36)38-25)35-15-13-34(14-16-35)27-3-1-2-12-32-27;;;/h1-12,25-26,28-29,36-37H,13-20H2;3*1H/t25-,26+,28+,29-;;;/m1.../s1
InChIKeyGBYAVZVDIQYRPD-NOCFJFBYSA-N
MW634.00 g/mol
LogP3.94
Rot. Bonds9

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

(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol;trihydrochloride (PubChem CID 146118555) has the molecular formula C29H37Cl3F2N4O3 and a molecular weight of 634.00 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol;trihydrochloride.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol;trihydrochloride
PubChem CID146118555
Molecular FormulaC29H37Cl3F2N4O3
Molecular Weight634.00 g/mol
Exact Mass632.19
IUPAC Name(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol;trihydrochloride
SMILESCl.Cl.Cl.OC[C@@H]1O[C@H](CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)[C@H](N2CCN(c3ccccn3)CC2)[C@@H]1O
InChIInChI=1S/C29H34F2N4O3.3ClH/c30-23-8-4-21(5-9-23)17-33(18-22-6-10-24(31)11-7-22)19-25-28(29(37)26(20-36)38-25)35-15-13-34(14-16-35)27-3-1-2-12-32-27;;;/h1-12,25-26,28-29,36-37H,13-20H2;3*1H/t25-,26+,28+,29-;;;/m1.../s1
InChIKeyGBYAVZVDIQYRPD-NOCFJFBYSA-N
XLogP3.94
TPSA72.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.00
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol;trihydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol;trihydrochloride
CID 146118540
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea
CID 28962064
N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]thiophene-2-sulfonamide
CID 28961861
3-(4-fluorophenyl)-2-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 48846750
[5-(4-fluorophenyl)furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 51193185
5-fluoro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2,3-dihydro-1H-indole
CID 71229214
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-pyridin-2-ylpiperazine;dihydrochloride
CID 18348689
N-[(3-fluorophenyl)methyl]-1-pyridin-2-ylpiperidin-4-amine
CID 43675369
N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 74577919
1-fluoro-4-pyridin-2-ylpiperazine
CID 143401045
1-[(2-chloro-4-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine
CID 17376667
1-[5-(bromomethyl)-2-pyridinyl]-4-pyridin-2-ylpiperazine
CID 107079304

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol;trihydrochloride?
The IUPAC name of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol;trihydrochloride (CID 146118555) is (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol;trihydrochloride.
What is the SMILES notation for (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol;trihydrochloride?
The canonical SMILES for (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol;trihydrochloride is Cl.Cl.Cl.OC[C@@H]1O[C@H](CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)[C@H](N2CCN(c3ccccn3)CC2)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol;trihydrochloride?
The InChIKey is GBYAVZVDIQYRPD-NOCFJFBYSA-N. The full InChI is InChI=1S/C29H34F2N4O3.3ClH/c30-23-8-4-21(5-9-23)17-33(18-22-6-10-24(31)11-7-22)19-25-28(29(37)26(20-36)38-25)35-15-13-34(14-16-35)27-3-1-2-12-32-27;;;/h1-12,25-26,28-29,36-37H,13-20H2;3*1H/t25-,26+,28+,29-;;;/m1.../s1.
What are the key properties of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol;trihydrochloride?
(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol;trihydrochloride has a molecular weight of 634.00 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol;trihydrochloride is sourced from PubChem (CID 146118555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).