2-chloro-6-[[9-[4-[1-[9-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]-4-fluorophenol

C42H66Cl2F2N4O3 — CID 142786444

IUPAC2-chloro-6-[[9-[4-[1-[9-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]-4-fluorophenol
SMILESOc1c(Cl)cc(F)cc1CNCCCCCCCCCN1CCC(OC2CCN(CCCCCCCCCNCc3cc(F)cc(Cl)c3O)CC2)CC1
InChIInChI=1S/C42H66Cl2F2N4O3/c43-39-29-35(45)27-33(41(39)51)31-47-19-11-7-3-1-5-9-13-21-49-23-15-37(16-24-49)53-38-17-25-50(26-18-38)22-14-10-6-2-4-8-12-20-48-32-34-28-36(46)30-40(44)42(34)52/h27-30,37-38,47-48,51-52H,1-26,31-32H2
InChIKeyVMOCERZSTGSTLY-UHFFFAOYSA-N
MW783.92 g/mol
LogP9.97
Rot. Bonds26

About 2-chloro-6-[[9-[4-[1-[9-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]-4-fluorophenol

2-chloro-6-[[9-[4-[1-[9-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]-4-fluorophenol (PubChem CID 142786444) has the molecular formula C42H66Cl2F2N4O3 and a molecular weight of 783.92 g/mol. Its IUPAC name is 2-chloro-6-[[9-[4-[1-[9-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-chloro-6-[[9-[4-[1-[9-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]-4-fluorophenol
PubChem CID142786444
Molecular FormulaC42H66Cl2F2N4O3
Molecular Weight783.92 g/mol
Exact Mass782.45
IUPAC Name2-chloro-6-[[9-[4-[1-[9-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]-4-fluorophenol
SMILESOc1c(Cl)cc(F)cc1CNCCCCCCCCCN1CCC(OC2CCN(CCCCCCCCCNCc3cc(F)cc(Cl)c3O)CC2)CC1
InChIInChI=1S/C42H66Cl2F2N4O3/c43-39-29-35(45)27-33(41(39)51)31-47-19-11-7-3-1-5-9-13-21-49-23-15-37(16-24-49)53-38-17-25-50(26-18-38)22-14-10-6-2-4-8-12-20-48-32-34-28-36(46)30-40(44)42(34)52/h27-30,37-38,47-48,51-52H,1-26,31-32H2
InChIKeyVMOCERZSTGSTLY-UHFFFAOYSA-N
XLogP9.97
TPSA80.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.92
LogP ≤ 59.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-chloro-6-[[9-[4-[1-[9-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]-4-fluorophenol 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

2,4-dichloro-6-[[9-[4-[1-[9-[(3,5-dichloro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol
CID 142786475
2-fluoro-6-[[9-[4-[1-[9-[(3-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol
CID 142786471
2-fluoro-5-[[9-[4-[1-[9-[(4-fluoro-3-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol
CID 142786472
5-fluoro-N-[9-[4-[1-[9-[(5-fluoro-2-hydroxybenzoyl)amino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonyl]-2-hydroxybenzamide
CID 142786438
N-[(2-chloro-5-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 102615682
1-[3-[(2,5-dichloro-4-methoxyphenyl)methylamino]propyl]piperidin-4-ol
CID 109379748
4-chloro-2-methoxy-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 104646604
[1-[9-[(3,5-dichloro-4-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 44610609
N-[(3-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 114487249
2-[(decylamino)methyl]-4,6-difluorophenol
CID 143926672
4-chloro-2-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol
CID 28679958
2,6-difluoro-4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol
CID 79832437

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[9-[4-[1-[9-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]-4-fluorophenol?
The IUPAC name of 2-chloro-6-[[9-[4-[1-[9-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]-4-fluorophenol (CID 142786444) is 2-chloro-6-[[9-[4-[1-[9-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]-4-fluorophenol.
What is the SMILES notation for 2-chloro-6-[[9-[4-[1-[9-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]-4-fluorophenol?
The canonical SMILES for 2-chloro-6-[[9-[4-[1-[9-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]-4-fluorophenol is Oc1c(Cl)cc(F)cc1CNCCCCCCCCCN1CCC(OC2CCN(CCCCCCCCCNCc3cc(F)cc(Cl)c3O)CC2)CC1.
What is the InChIKey of 2-chloro-6-[[9-[4-[1-[9-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]-4-fluorophenol?
The InChIKey is VMOCERZSTGSTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66Cl2F2N4O3/c43-39-29-35(45)27-33(41(39)51)31-47-19-11-7-3-1-5-9-13-21-49-23-15-37(16-24-49)53-38-17-25-50(26-18-38)22-14-10-6-2-4-8-12-20-48-32-34-28-36(46)30-40(44)42(34)52/h27-30,37-38,47-48,51-52H,1-26,31-32H2.
What are the key properties of 2-chloro-6-[[9-[4-[1-[9-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]-4-fluorophenol?
2-chloro-6-[[9-[4-[1-[9-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]-4-fluorophenol has a molecular weight of 783.92 g/mol, XLogP of 9.97, 26 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[9-[4-[1-[9-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]-4-fluorophenol is sourced from PubChem (CID 142786444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).