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

C42H68F2N4O3 — CID 142786472

IUPAC2-fluoro-5-[[9-[4-[1-[9-[(4-fluoro-3-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol
SMILESOc1cc(CNCCCCCCCCCN2CCC(OC3CCN(CCCCCCCCCNCc4ccc(F)c(O)c4)CC3)CC2)ccc1F
InChIInChI=1S/C42H68F2N4O3/c43-39-17-15-35(31-41(39)49)33-45-23-11-7-3-1-5-9-13-25-47-27-19-37(20-28-47)51-38-21-29-48(30-22-38)26-14-10-6-2-4-8-12-24-46-34-36-16-18-40(44)42(50)32-36/h15-18,31-32,37-38,45-46,49-50H,1-14,19-30,33-34H2
InChIKeyBLACDRKSBSHFCW-UHFFFAOYSA-N
MW715.03 g/mol
LogP8.66
Rot. Bonds26

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

2-fluoro-5-[[9-[4-[1-[9-[(4-fluoro-3-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol (PubChem CID 142786472) has the molecular formula C42H68F2N4O3 and a molecular weight of 715.03 g/mol. Its IUPAC name is 2-fluoro-5-[[9-[4-[1-[9-[(4-fluoro-3-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol.

Molecular Properties

Compound Name2-fluoro-5-[[9-[4-[1-[9-[(4-fluoro-3-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol
PubChem CID142786472
Molecular FormulaC42H68F2N4O3
Molecular Weight715.03 g/mol
Exact Mass714.53
IUPAC Name2-fluoro-5-[[9-[4-[1-[9-[(4-fluoro-3-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol
SMILESOc1cc(CNCCCCCCCCCN2CCC(OC3CCN(CCCCCCCCCNCc4ccc(F)c(O)c4)CC3)CC2)ccc1F
InChIInChI=1S/C42H68F2N4O3/c43-39-17-15-35(31-41(39)49)33-45-23-11-7-3-1-5-9-13-25-47-27-19-37(20-28-47)51-38-21-29-48(30-22-38)26-14-10-6-2-4-8-12-24-46-34-36-16-18-40(44)42(50)32-36/h15-18,31-32,37-38,45-46,49-50H,1-14,19-30,33-34H2
InChIKeyBLACDRKSBSHFCW-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-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
2,4-dichloro-6-[[9-[4-[1-[9-[(3,5-dichloro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol
CID 142786475
1-[3-[(3-fluoro-4-methylphenyl)methylamino]propyl]piperidin-4-ol
CID 111423520
5-fluoro-N-[9-[4-[1-[9-[(5-fluoro-2-hydroxybenzoyl)amino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonyl]-2-hydroxybenzamide
CID 142786438
2,6-difluoro-4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol
CID 79832437
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-(4-methoxypiperidin-1-yl)ethanamine
CID 75433071
N-[(3,4-difluorophenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 28672164
2-ethoxy-4-[(3-piperidin-1-ylpropylamino)methyl]phenol
CID 28657313
1-[3-[(4-ethylphenyl)methylamino]propyl]piperidin-4-ol
CID 110906462
N-[(3-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 28679808
2-methoxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 28657716

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[9-[4-[1-[9-[(4-fluoro-3-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol?
The IUPAC name of 2-fluoro-5-[[9-[4-[1-[9-[(4-fluoro-3-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol (CID 142786472) is 2-fluoro-5-[[9-[4-[1-[9-[(4-fluoro-3-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol.
What is the SMILES notation for 2-fluoro-5-[[9-[4-[1-[9-[(4-fluoro-3-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol?
The canonical SMILES for 2-fluoro-5-[[9-[4-[1-[9-[(4-fluoro-3-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol is Oc1cc(CNCCCCCCCCCN2CCC(OC3CCN(CCCCCCCCCNCc4ccc(F)c(O)c4)CC3)CC2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[9-[4-[1-[9-[(4-fluoro-3-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol?
The InChIKey is BLACDRKSBSHFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68F2N4O3/c43-39-17-15-35(31-41(39)49)33-45-23-11-7-3-1-5-9-13-25-47-27-19-37(20-28-47)51-38-21-29-48(30-22-38)26-14-10-6-2-4-8-12-24-46-34-36-16-18-40(44)42(50)32-36/h15-18,31-32,37-38,45-46,49-50H,1-14,19-30,33-34H2.
What are the key properties of 2-fluoro-5-[[9-[4-[1-[9-[(4-fluoro-3-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol?
2-fluoro-5-[[9-[4-[1-[9-[(4-fluoro-3-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-5-[[9-[4-[1-[9-[(4-fluoro-3-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol is sourced from PubChem (CID 142786472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).