1-[3-(4-amino-2,3,5-trimethylphenoxy)-2-hydroxypropyl]-4-(3-fluoro-4-phenylphenyl)piperidin-4-ol;dihydrochloride

C29H37Cl2FN2O3 — CID 169431376

IUPAC1-[3-(4-amino-2,3,5-trimethylphenoxy)-2-hydroxypropyl]-4-(3-fluoro-4-phenylphenyl)piperidin-4-ol;dihydrochloride
SMILESCc1cc(OCC(O)CN2CCC(O)(c3ccc(-c4ccccc4)c(F)c3)CC2)c(C)c(C)c1N.Cl.Cl
InChIInChI=1S/C29H35FN2O3.2ClH/c1-19-15-27(20(2)21(3)28(19)31)35-18-24(33)17-32-13-11-29(34,12-14-32)23-9-10-25(26(30)16-23)22-7-5-4-6-8-22;;/h4-10,15-16,24,33-34H,11-14,17-18,31H2,1-3H3;2*1H
InChIKeyXNYMVOCIECHFHW-UHFFFAOYSA-N
MW551.53 g/mol
LogP5.57
Rot. Bonds7

About 1-[3-(4-amino-2,3,5-trimethylphenoxy)-2-hydroxypropyl]-4-(3-fluoro-4-phenylphenyl)piperidin-4-ol;dihydrochloride

1-[3-(4-amino-2,3,5-trimethylphenoxy)-2-hydroxypropyl]-4-(3-fluoro-4-phenylphenyl)piperidin-4-ol;dihydrochloride (PubChem CID 169431376) has the molecular formula C29H37Cl2FN2O3 and a molecular weight of 551.53 g/mol. Its IUPAC name is 1-[3-(4-amino-2,3,5-trimethylphenoxy)-2-hydroxypropyl]-4-(3-fluoro-4-phenylphenyl)piperidin-4-ol;dihydrochloride.

Molecular Properties

Compound Name1-[3-(4-amino-2,3,5-trimethylphenoxy)-2-hydroxypropyl]-4-(3-fluoro-4-phenylphenyl)piperidin-4-ol;dihydrochloride
PubChem CID169431376
Molecular FormulaC29H37Cl2FN2O3
Molecular Weight551.53 g/mol
Exact Mass550.22
IUPAC Name1-[3-(4-amino-2,3,5-trimethylphenoxy)-2-hydroxypropyl]-4-(3-fluoro-4-phenylphenyl)piperidin-4-ol;dihydrochloride
SMILESCc1cc(OCC(O)CN2CCC(O)(c3ccc(-c4ccccc4)c(F)c3)CC2)c(C)c(C)c1N.Cl.Cl
InChIInChI=1S/C29H35FN2O3.2ClH/c1-19-15-27(20(2)21(3)28(19)31)35-18-24(33)17-32-13-11-29(34,12-14-32)23-9-10-25(26(30)16-23)22-7-5-4-6-8-22;;/h4-10,15-16,24,33-34H,11-14,17-18,31H2,1-3H3;2*1H
InChIKeyXNYMVOCIECHFHW-UHFFFAOYSA-N
XLogP5.57
TPSA78.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[3-(4-amino-2,3,5-trimethylphenoxy)-2-hydroxypropyl]-4-(3-fluoro-4-phenylphenyl)piperidin-4-ol;dihydrochloride 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 1-[3-(4-amino-2,3,5-trimethylphenoxy)-2-hydroxypropyl]-4-(3-fluoro-4-phenylphenyl)piperidin-4-ol;dihydrochloride?
The IUPAC name of 1-[3-(4-amino-2,3,5-trimethylphenoxy)-2-hydroxypropyl]-4-(3-fluoro-4-phenylphenyl)piperidin-4-ol;dihydrochloride (CID 169431376) is 1-[3-(4-amino-2,3,5-trimethylphenoxy)-2-hydroxypropyl]-4-(3-fluoro-4-phenylphenyl)piperidin-4-ol;dihydrochloride.
What is the SMILES notation for 1-[3-(4-amino-2,3,5-trimethylphenoxy)-2-hydroxypropyl]-4-(3-fluoro-4-phenylphenyl)piperidin-4-ol;dihydrochloride?
The canonical SMILES for 1-[3-(4-amino-2,3,5-trimethylphenoxy)-2-hydroxypropyl]-4-(3-fluoro-4-phenylphenyl)piperidin-4-ol;dihydrochloride is Cc1cc(OCC(O)CN2CCC(O)(c3ccc(-c4ccccc4)c(F)c3)CC2)c(C)c(C)c1N.Cl.Cl.
What is the InChIKey of 1-[3-(4-amino-2,3,5-trimethylphenoxy)-2-hydroxypropyl]-4-(3-fluoro-4-phenylphenyl)piperidin-4-ol;dihydrochloride?
The InChIKey is XNYMVOCIECHFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O3.2ClH/c1-19-15-27(20(2)21(3)28(19)31)35-18-24(33)17-32-13-11-29(34,12-14-32)23-9-10-25(26(30)16-23)22-7-5-4-6-8-22;;/h4-10,15-16,24,33-34H,11-14,17-18,31H2,1-3H3;2*1H.
What are the key properties of 1-[3-(4-amino-2,3,5-trimethylphenoxy)-2-hydroxypropyl]-4-(3-fluoro-4-phenylphenyl)piperidin-4-ol;dihydrochloride?
1-[3-(4-amino-2,3,5-trimethylphenoxy)-2-hydroxypropyl]-4-(3-fluoro-4-phenylphenyl)piperidin-4-ol;dihydrochloride has a molecular weight of 551.53 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-amino-2,3,5-trimethylphenoxy)-2-hydroxypropyl]-4-(3-fluoro-4-phenylphenyl)piperidin-4-ol;dihydrochloride is sourced from PubChem (CID 169431376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).