bis(1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone);hydrate;tetrahydrochloride

C62H78Cl4F4N4O7 — CID 173253138

IUPACbis(1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone);hydrate;tetrahydrochloride
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCC(C(NCc2ccc(F)cc2)c2ccc(F)cc2)CC1.COc1cc(C(C)=O)ccc1OCCCN1CCC(C(NCc2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C31H36F2N2O3.4ClH.H2O/c2*1-22(36)26-8-13-29(30(20-26)37-2)38-19-3-16-35-17-14-25(15-18-35)31(24-6-11-28(33)12-7-24)34-21-23-4-9-27(32)10-5-23;;;;;/h2*4-13,20,25,31,34H,3,14-19,21H2,1-2H3;4*1H;1H2
InChIKeyPSOLNIKZSMZZHO-UHFFFAOYSA-N
MW1209.13 g/mol
LogP13.24
Rot. Bonds24

About bis(1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone);hydrate;tetrahydrochloride

bis(1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone);hydrate;tetrahydrochloride (PubChem CID 173253138) has the molecular formula C62H78Cl4F4N4O7 and a molecular weight of 1209.13 g/mol. Its IUPAC name is bis(1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone);hydrate;tetrahydrochloride.

Molecular Properties

Compound Namebis(1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone);hydrate;tetrahydrochloride
PubChem CID173253138
Molecular FormulaC62H78Cl4F4N4O7
Molecular Weight1209.13 g/mol
Exact Mass1206.46
IUPAC Namebis(1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone);hydrate;tetrahydrochloride
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCC(C(NCc2ccc(F)cc2)c2ccc(F)cc2)CC1.COc1cc(C(C)=O)ccc1OCCCN1CCC(C(NCc2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C31H36F2N2O3.4ClH.H2O/c2*1-22(36)26-8-13-29(30(20-26)37-2)38-19-3-16-35-17-14-25(15-18-35)31(24-6-11-28(33)12-7-24)34-21-23-4-9-27(32)10-5-23;;;;;/h2*4-13,20,25,31,34H,3,14-19,21H2,1-2H3;4*1H;1H2
InChIKeyPSOLNIKZSMZZHO-UHFFFAOYSA-N
XLogP13.24
TPSA133.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001209.13
LogP ≤ 513.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis(1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone);hydrate;tetrahydrochloride 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

1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;hydrate;dihydrochloride
CID 70083400
1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;dihydrochloride
CID 19772078
1-[4-[3-[4-[bis(2,4-difluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15093862
1-[4-[3-[4-[bis(4-methoxyphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 14407126
1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 123826956
bis[2-(N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroanilino)-2-oxoethyl] oxalate
CID 57267127
1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]ethanone
CID 14407097
1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride
CID 2992980
1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone
CID 15093874
1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-ethoxyphenyl]ethanone
CID 123530053
1-[4-[3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 10320252
2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile
CID 57324251

Frequently Asked Questions

What is the IUPAC name of bis(1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone);hydrate;tetrahydrochloride?
The IUPAC name of bis(1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone);hydrate;tetrahydrochloride (CID 173253138) is bis(1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone);hydrate;tetrahydrochloride.
What is the SMILES notation for bis(1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone);hydrate;tetrahydrochloride?
The canonical SMILES for bis(1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone);hydrate;tetrahydrochloride is COc1cc(C(C)=O)ccc1OCCCN1CCC(C(NCc2ccc(F)cc2)c2ccc(F)cc2)CC1.COc1cc(C(C)=O)ccc1OCCCN1CCC(C(NCc2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.Cl.Cl.Cl.O.
What is the InChIKey of bis(1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone);hydrate;tetrahydrochloride?
The InChIKey is PSOLNIKZSMZZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H36F2N2O3.4ClH.H2O/c2*1-22(36)26-8-13-29(30(20-26)37-2)38-19-3-16-35-17-14-25(15-18-35)31(24-6-11-28(33)12-7-24)34-21-23-4-9-27(32)10-5-23;;;;;/h2*4-13,20,25,31,34H,3,14-19,21H2,1-2H3;4*1H;1H2.
What are the key properties of bis(1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone);hydrate;tetrahydrochloride?
bis(1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone);hydrate;tetrahydrochloride has a molecular weight of 1209.13 g/mol, XLogP of 13.24, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone);hydrate;tetrahydrochloride is sourced from PubChem (CID 173253138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).