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

C48H42F4N4O4 — CID 10605421

IUPAC5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1cc(C(=O)NCCc2ccc(F)cc2)cc(-c2cc(C(=O)NCCc3ccc(F)cc3)cc(C(=O)NCCc3ccc(F)cc3)c2)c1
InChIInChI=1S/C48H42F4N4O4/c49-41-9-1-31(2-10-41)17-21-53-45(57)37-25-35(26-38(29-37)46(58)54-22-18-32-3-11-42(50)12-4-32)36-27-39(47(59)55-23-19-33-5-13-43(51)14-6-33)30-40(28-36)48(60)56-24-20-34-7-15-44(52)16-8-34/h1-16,25-30H,17-24H2,(H,53,57)(H,54,58)(H,55,59)(H,56,60)
InChIKeyRLYIEQVODFNDBH-UHFFFAOYSA-N
MW814.88 g/mol
LogP7.80
Rot. Bonds17

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

5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide (PubChem CID 10605421) has the molecular formula C48H42F4N4O4 and a molecular weight of 814.88 g/mol. Its IUPAC name is 5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
PubChem CID10605421
Molecular FormulaC48H42F4N4O4
Molecular Weight814.88 g/mol
Exact Mass814.31
IUPAC Name5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1cc(C(=O)NCCc2ccc(F)cc2)cc(-c2cc(C(=O)NCCc3ccc(F)cc3)cc(C(=O)NCCc3ccc(F)cc3)c2)c1
InChIInChI=1S/C48H42F4N4O4/c49-41-9-1-31(2-10-41)17-21-53-45(57)37-25-35(26-38(29-37)46(58)54-22-18-32-3-11-42(50)12-4-32)36-27-39(47(59)55-23-19-33-5-13-43(51)14-6-33)30-40(28-36)48(60)56-24-20-34-7-15-44(52)16-8-34/h1-16,25-30H,17-24H2,(H,53,57)(H,54,58)(H,55,59)(H,56,60)
InChIKeyRLYIEQVODFNDBH-UHFFFAOYSA-N
XLogP7.80
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.88
LogP ≤ 57.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis(6-hydroxyhexyl)benzene-1,3-dicarboxamide
CID 100967196
N-[2-(4-fluorophenyl)ethyl]-3,4-dimethylbenzamide
CID 3946122
4-N-[2-(4-fluorophenyl)ethyl]-1-N-propylbenzene-1,4-dicarboxamide
CID 109042913
4-(bromomethyl)-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 11131484
N-[2-(4-chlorophenyl)ethyl]-4-fluorobenzamide
CID 737426
1-N-butyl-3-N-[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 109051094
4-bromo-3-fluoro-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 47421922
5-N-(4-fluorophenyl)-3-N-[2-(4-fluorophenyl)ethyl]pyridine-3,5-dicarboxamide
CID 109106374
5-bromo-N-[2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 53362040
N-[2-(4-fluorophenyl)ethyl]-4-formylbenzamide
CID 87952019
4-bromo-N-[2-(4-fluorophenyl)ethyl]-3-hydroxybenzamide
CID 103830357
2-amino-6-chloro-N-[2-(4-fluorophenyl)ethyl]pyridine-4-carboxamide
CID 62152506

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide (CID 10605421) is 5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide is O=C(NCCc1ccc(F)cc1)c1cc(C(=O)NCCc2ccc(F)cc2)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[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide?
The InChIKey is RLYIEQVODFNDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42F4N4O4/c49-41-9-1-31(2-10-41)17-21-53-45(57)37-25-35(26-38(29-37)46(58)54-22-18-32-3-11-42(50)12-4-32)36-27-39(47(59)55-23-19-33-5-13-43(51)14-6-33)30-40(28-36)48(60)56-24-20-34-7-15-44(52)16-8-34/h1-16,25-30H,17-24H2,(H,53,57)(H,54,58)(H,55,59)(H,56,60).
What are the key properties of 5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide?
5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide has a molecular weight of 814.88 g/mol, XLogP of 7.80, 17 rotatable bonds, 4 hydrogen bond donors, and 4 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[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 10605421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).