5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis(6-hydroxyhexyl)benzene-1,3-dicarboxamide

C44H52F2N4O6 — CID 100967196

IUPAC5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis(6-hydroxyhexyl)benzene-1,3-dicarboxamide
SMILESO=C(NCCCCCCO)c1cc(C(=O)NCCCCCCO)cc(-c2cc(C(=O)NCCc3ccc(F)cc3)cc(C(=O)NCCc3ccc(F)cc3)c2)c1
InChIInChI=1S/C44H52F2N4O6/c45-39-13-9-31(10-14-39)17-21-49-43(55)37-27-34(28-38(30-37)44(56)50-22-18-32-11-15-40(46)16-12-32)33-25-35(41(53)47-19-5-1-3-7-23-51)29-36(26-33)42(54)48-20-6-2-4-8-24-52/h9-16,25-30,51-52H,1-8,17-24H2,(H,47,53)(H,48,54)(H,49,55)(H,50,56)
InChIKeyZQUUBNDLXBJTGF-UHFFFAOYSA-N
MW770.92 g/mol
LogP6.14
Rot. Bonds23

About 5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis(6-hydroxyhexyl)benzene-1,3-dicarboxamide

5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis(6-hydroxyhexyl)benzene-1,3-dicarboxamide (PubChem CID 100967196) has the molecular formula C44H52F2N4O6 and a molecular weight of 770.92 g/mol. Its IUPAC name is 5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis(6-hydroxyhexyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis(6-hydroxyhexyl)benzene-1,3-dicarboxamide
PubChem CID100967196
Molecular FormulaC44H52F2N4O6
Molecular Weight770.92 g/mol
Exact Mass770.39
IUPAC Name5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis(6-hydroxyhexyl)benzene-1,3-dicarboxamide
SMILESO=C(NCCCCCCO)c1cc(C(=O)NCCCCCCO)cc(-c2cc(C(=O)NCCc3ccc(F)cc3)cc(C(=O)NCCc3ccc(F)cc3)c2)c1
InChIInChI=1S/C44H52F2N4O6/c45-39-13-9-31(10-14-39)17-21-49-43(55)37-27-34(28-38(30-37)44(56)50-22-18-32-11-15-40(46)16-12-32)33-25-35(41(53)47-19-5-1-3-7-23-51)29-36(26-33)42(54)48-20-6-2-4-8-24-52/h9-16,25-30,51-52H,1-8,17-24H2,(H,47,53)(H,48,54)(H,49,55)(H,50,56)
InChIKeyZQUUBNDLXBJTGF-UHFFFAOYSA-N
XLogP6.14
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.92
LogP ≤ 56.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 10605421
4-fluoro-N-(5-hydroxypentyl)benzamide
CID 107317186
1-N-butyl-3-N-[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 109051094
4-N-[2-(4-fluorophenyl)ethyl]-1-N-(3-methoxypropyl)benzene-1,4-dicarboxamide
CID 109045277
N-[2-(4-fluorophenyl)ethyl]-3,4-dimethylbenzamide
CID 3946122
2-amino-6-chloro-N-[2-(4-fluorophenyl)ethyl]pyridine-4-carboxamide
CID 62152506
3-(5-fluoro-2-pyridinyl)-N-(5-hydroxypentyl)benzamide
CID 121494281
4-N-[2-(4-fluorophenyl)ethyl]-1-N-propylbenzene-1,4-dicarboxamide
CID 109042913
N-[2-(4-chlorophenyl)ethyl]-4-fluorobenzamide
CID 737426
4-(bromomethyl)-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 11131484
N-[4-(4-fluorophenyl)butyl]pyridine-4-carboxamide
CID 84505391
4-bromo-3-fluoro-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 47421922

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis(6-hydroxyhexyl)benzene-1,3-dicarboxamide?
The IUPAC name of 5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis(6-hydroxyhexyl)benzene-1,3-dicarboxamide (CID 100967196) is 5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis(6-hydroxyhexyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis(6-hydroxyhexyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis(6-hydroxyhexyl)benzene-1,3-dicarboxamide is O=C(NCCCCCCO)c1cc(C(=O)NCCCCCCO)cc(-c2cc(C(=O)NCCc3ccc(F)cc3)cc(C(=O)NCCc3ccc(F)cc3)c2)c1.
What is the InChIKey of 5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis(6-hydroxyhexyl)benzene-1,3-dicarboxamide?
The InChIKey is ZQUUBNDLXBJTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52F2N4O6/c45-39-13-9-31(10-14-39)17-21-49-43(55)37-27-34(28-38(30-37)44(56)50-22-18-32-11-15-40(46)16-12-32)33-25-35(41(53)47-19-5-1-3-7-23-51)29-36(26-33)42(54)48-20-6-2-4-8-24-52/h9-16,25-30,51-52H,1-8,17-24H2,(H,47,53)(H,48,54)(H,49,55)(H,50,56).
What are the key properties of 5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis(6-hydroxyhexyl)benzene-1,3-dicarboxamide?
5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis(6-hydroxyhexyl)benzene-1,3-dicarboxamide has a molecular weight of 770.92 g/mol, XLogP of 6.14, 23 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis(6-hydroxyhexyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 100967196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).