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

C42H68F2N4O3 — CID 142786471

IUPAC2-fluoro-6-[[9-[4-[1-[9-[(3-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol
SMILESOc1c(F)cccc1CNCCCCCCCCCN1CCC(OC2CCN(CCCCCCCCCNCc3cccc(F)c3O)CC2)CC1
InChIInChI=1S/C42H68F2N4O3/c43-39-19-15-17-35(41(39)49)33-45-25-11-7-3-1-5-9-13-27-47-29-21-37(22-30-47)51-38-23-31-48(32-24-38)28-14-10-6-2-4-8-12-26-46-34-36-18-16-20-40(44)42(36)50/h15-20,37-38,45-46,49-50H,1-14,21-34H2
InChIKeyFJIPDVVTLIWLCT-UHFFFAOYSA-N
MW715.03 g/mol
LogP8.66
Rot. Bonds26

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

2-fluoro-6-[[9-[4-[1-[9-[(3-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol (PubChem CID 142786471) has the molecular formula C42H68F2N4O3 and a molecular weight of 715.03 g/mol. Its IUPAC name is 2-fluoro-6-[[9-[4-[1-[9-[(3-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol.

Molecular Properties

Compound Name2-fluoro-6-[[9-[4-[1-[9-[(3-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol
PubChem CID142786471
Molecular FormulaC42H68F2N4O3
Molecular Weight715.03 g/mol
Exact Mass714.53
IUPAC Name2-fluoro-6-[[9-[4-[1-[9-[(3-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol
SMILESOc1c(F)cccc1CNCCCCCCCCCN1CCC(OC2CCN(CCCCCCCCCNCc3cccc(F)c3O)CC2)CC1
InChIInChI=1S/C42H68F2N4O3/c43-39-19-15-17-35(41(39)49)33-45-25-11-7-3-1-5-9-13-27-47-29-21-37(22-30-47)51-38-23-31-48(32-24-38)28-14-10-6-2-4-8-12-26-46-34-36-18-16-20-40(44)42(36)50/h15-20,37-38,45-46,49-50H,1-14,21-34H2
InChIKeyFJIPDVVTLIWLCT-UHFFFAOYSA-N
XLogP8.66
TPSA80.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.03
LogP ≤ 58.66
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-fluoro-6-[[9-[4-[1-[9-[(3-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol 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-fluoro-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 112606300
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
2-fluoro-5-[[9-[4-[1-[9-[(4-fluoro-3-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol
CID 142786472
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-[[(1-methylpiperidin-4-yl)methylamino]methyl]phenol
CID 112606713
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-3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 112652039
N-[(2,6-difluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 28679814
N-cyclopropyl-2-[(3-fluoro-2-hydroxyphenyl)methylamino]acetamide
CID 112606428
2-ethoxy-6-[(3-piperidin-1-ylpropylamino)methyl]phenol
CID 28657450
2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl carbamate
CID 112607237
2-methyl-6-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol
CID 115924245

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[9-[4-[1-[9-[(3-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol?
The IUPAC name of 2-fluoro-6-[[9-[4-[1-[9-[(3-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol (CID 142786471) is 2-fluoro-6-[[9-[4-[1-[9-[(3-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol.
What is the SMILES notation for 2-fluoro-6-[[9-[4-[1-[9-[(3-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol?
The canonical SMILES for 2-fluoro-6-[[9-[4-[1-[9-[(3-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol is Oc1c(F)cccc1CNCCCCCCCCCN1CCC(OC2CCN(CCCCCCCCCNCc3cccc(F)c3O)CC2)CC1.
What is the InChIKey of 2-fluoro-6-[[9-[4-[1-[9-[(3-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol?
The InChIKey is FJIPDVVTLIWLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68F2N4O3/c43-39-19-15-17-35(41(39)49)33-45-25-11-7-3-1-5-9-13-27-47-29-21-37(22-30-47)51-38-23-31-48(32-24-38)28-14-10-6-2-4-8-12-26-46-34-36-18-16-20-40(44)42(36)50/h15-20,37-38,45-46,49-50H,1-14,21-34H2.
What are the key properties of 2-fluoro-6-[[9-[4-[1-[9-[(3-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol?
2-fluoro-6-[[9-[4-[1-[9-[(3-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol has a molecular weight of 715.03 g/mol, XLogP of 8.66, 26 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[9-[4-[1-[9-[(3-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol is sourced from PubChem (CID 142786471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).