5-fluoro-N-[9-[4-[1-[9-[(5-fluoro-2-hydroxybenzoyl)amino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonyl]-2-hydroxybenzamide

C42H64F2N4O5 — CID 142786438

IUPAC5-fluoro-N-[9-[4-[1-[9-[(5-fluoro-2-hydroxybenzoyl)amino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonyl]-2-hydroxybenzamide
SMILESO=C(NCCCCCCCCCN1CCC(OC2CCN(CCCCCCCCCNC(=O)c3cc(F)ccc3O)CC2)CC1)c1cc(F)ccc1O
InChIInChI=1S/C42H64F2N4O5/c43-33-15-17-39(49)37(31-33)41(51)45-23-11-7-3-1-5-9-13-25-47-27-19-35(20-28-47)53-36-21-29-48(30-22-36)26-14-10-6-2-4-8-12-24-46-42(52)38-32-34(44)16-18-40(38)50/h15-18,31-32,35-36,49-50H,1-14,19-30H2,(H,45,51)(H,46,52)
InChIKeyLEMOHVDNAJDXQD-UHFFFAOYSA-N
MW742.99 g/mol
LogP7.94
Rot. Bonds24

About 5-fluoro-N-[9-[4-[1-[9-[(5-fluoro-2-hydroxybenzoyl)amino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonyl]-2-hydroxybenzamide

5-fluoro-N-[9-[4-[1-[9-[(5-fluoro-2-hydroxybenzoyl)amino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonyl]-2-hydroxybenzamide (PubChem CID 142786438) has the molecular formula C42H64F2N4O5 and a molecular weight of 742.99 g/mol. Its IUPAC name is 5-fluoro-N-[9-[4-[1-[9-[(5-fluoro-2-hydroxybenzoyl)amino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonyl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-fluoro-N-[9-[4-[1-[9-[(5-fluoro-2-hydroxybenzoyl)amino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonyl]-2-hydroxybenzamide
PubChem CID142786438
Molecular FormulaC42H64F2N4O5
Molecular Weight742.99 g/mol
Exact Mass742.48
IUPAC Name5-fluoro-N-[9-[4-[1-[9-[(5-fluoro-2-hydroxybenzoyl)amino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonyl]-2-hydroxybenzamide
SMILESO=C(NCCCCCCCCCN1CCC(OC2CCN(CCCCCCCCCNC(=O)c3cc(F)ccc3O)CC2)CC1)c1cc(F)ccc1O
InChIInChI=1S/C42H64F2N4O5/c43-33-15-17-39(49)37(31-33)41(51)45-23-11-7-3-1-5-9-13-25-47-27-19-35(20-28-47)53-36-21-29-48(30-22-36)26-14-10-6-2-4-8-12-24-46-42(52)38-32-34(44)16-18-40(38)50/h15-18,31-32,35-36,49-50H,1-14,19-30H2,(H,45,51)(H,46,52)
InChIKeyLEMOHVDNAJDXQD-UHFFFAOYSA-N
XLogP7.94
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.99
LogP ≤ 57.94
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

5-fluoro-2-hydroxy-N-(4-hydroxybutyl)benzamide
CID 106843460
5-fluoro-2-hydroxy-N-(4-methoxybutyl)benzamide
CID 79523733
5-fluoro-2-hydroxy-N-(8-oxononyl)benzamide
CID 59140674
5-fluoro-2-hydroxy-N-(2-hydroxyethyl)benzamide
CID 67742481
2,5-difluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]benzamide
CID 47036202
5-fluoro-2-hydroxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 115673246
5-fluoro-2-hydroxy-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 115681921
2-bromo-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 60668704
2,4-difluoro-N-[4-[2-(4-methylpiperidin-1-yl)ethylamino]-4-oxobutyl]benzamide
CID 55717928
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
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-5-fluoro-2-hydroxybenzamide
CID 115298747
2-fluoro-6-[[9-[4-[1-[9-[(3-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol
CID 142786471

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[9-[4-[1-[9-[(5-fluoro-2-hydroxybenzoyl)amino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonyl]-2-hydroxybenzamide?
The IUPAC name of 5-fluoro-N-[9-[4-[1-[9-[(5-fluoro-2-hydroxybenzoyl)amino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonyl]-2-hydroxybenzamide (CID 142786438) is 5-fluoro-N-[9-[4-[1-[9-[(5-fluoro-2-hydroxybenzoyl)amino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonyl]-2-hydroxybenzamide.
What is the SMILES notation for 5-fluoro-N-[9-[4-[1-[9-[(5-fluoro-2-hydroxybenzoyl)amino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonyl]-2-hydroxybenzamide?
The canonical SMILES for 5-fluoro-N-[9-[4-[1-[9-[(5-fluoro-2-hydroxybenzoyl)amino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonyl]-2-hydroxybenzamide is O=C(NCCCCCCCCCN1CCC(OC2CCN(CCCCCCCCCNC(=O)c3cc(F)ccc3O)CC2)CC1)c1cc(F)ccc1O.
What is the InChIKey of 5-fluoro-N-[9-[4-[1-[9-[(5-fluoro-2-hydroxybenzoyl)amino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonyl]-2-hydroxybenzamide?
The InChIKey is LEMOHVDNAJDXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64F2N4O5/c43-33-15-17-39(49)37(31-33)41(51)45-23-11-7-3-1-5-9-13-25-47-27-19-35(20-28-47)53-36-21-29-48(30-22-36)26-14-10-6-2-4-8-12-24-46-42(52)38-32-34(44)16-18-40(38)50/h15-18,31-32,35-36,49-50H,1-14,19-30H2,(H,45,51)(H,46,52).
What are the key properties of 5-fluoro-N-[9-[4-[1-[9-[(5-fluoro-2-hydroxybenzoyl)amino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonyl]-2-hydroxybenzamide?
5-fluoro-N-[9-[4-[1-[9-[(5-fluoro-2-hydroxybenzoyl)amino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonyl]-2-hydroxybenzamide has a molecular weight of 742.99 g/mol, XLogP of 7.94, 24 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[9-[4-[1-[9-[(5-fluoro-2-hydroxybenzoyl)amino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonyl]-2-hydroxybenzamide is sourced from PubChem (CID 142786438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).