N-[3-[4-[2-fluoro-5-[4-[3-[4-(2-fluorophenyl)phenyl]propylcarbamoyl]-2,6-dimethylphenoxy]phenyl]phenyl]propyl]-3-methyl-1,2-oxazole-5-carboxamide

C44H41F2N3O4 — CID 138722132

IUPACN-[3-[4-[2-fluoro-5-[4-[3-[4-(2-fluorophenyl)phenyl]propylcarbamoyl]-2,6-dimethylphenoxy]phenyl]phenyl]propyl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)NCCCc2ccc(-c3cc(Oc4c(C)cc(C(=O)NCCCc5ccc(-c6ccccc6F)cc5)cc4C)ccc3F)cc2)on1
InChIInChI=1S/C44H41F2N3O4/c1-28-24-35(43(50)47-22-6-8-31-12-16-33(17-13-31)37-10-4-5-11-39(37)45)25-29(2)42(28)52-36-20-21-40(46)38(27-36)34-18-14-32(15-19-34)9-7-23-48-44(51)41-26-30(3)49-53-41/h4-5,10-21,24-27H,6-9,22-23H2,1-3H3,(H,47,50)(H,48,51)
InChIKeyPNTOJEVWAMBDDE-UHFFFAOYSA-N
MW713.82 g/mol
LogP9.73
Rot. Bonds14

About N-[3-[4-[2-fluoro-5-[4-[3-[4-(2-fluorophenyl)phenyl]propylcarbamoyl]-2,6-dimethylphenoxy]phenyl]phenyl]propyl]-3-methyl-1,2-oxazole-5-carboxamide

N-[3-[4-[2-fluoro-5-[4-[3-[4-(2-fluorophenyl)phenyl]propylcarbamoyl]-2,6-dimethylphenoxy]phenyl]phenyl]propyl]-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 138722132) has the molecular formula C44H41F2N3O4 and a molecular weight of 713.82 g/mol. Its IUPAC name is N-[3-[4-[2-fluoro-5-[4-[3-[4-(2-fluorophenyl)phenyl]propylcarbamoyl]-2,6-dimethylphenoxy]phenyl]phenyl]propyl]-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[2-fluoro-5-[4-[3-[4-(2-fluorophenyl)phenyl]propylcarbamoyl]-2,6-dimethylphenoxy]phenyl]phenyl]propyl]-3-methyl-1,2-oxazole-5-carboxamide
PubChem CID138722132
Molecular FormulaC44H41F2N3O4
Molecular Weight713.82 g/mol
Exact Mass713.31
IUPAC NameN-[3-[4-[2-fluoro-5-[4-[3-[4-(2-fluorophenyl)phenyl]propylcarbamoyl]-2,6-dimethylphenoxy]phenyl]phenyl]propyl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)NCCCc2ccc(-c3cc(Oc4c(C)cc(C(=O)NCCCc5ccc(-c6ccccc6F)cc5)cc4C)ccc3F)cc2)on1
InChIInChI=1S/C44H41F2N3O4/c1-28-24-35(43(50)47-22-6-8-31-12-16-33(17-13-31)37-10-4-5-11-39(37)45)25-29(2)42(28)52-36-20-21-40(46)38(27-36)34-18-14-32(15-19-34)9-7-23-48-44(51)41-26-30(3)49-53-41/h4-5,10-21,24-27H,6-9,22-23H2,1-3H3,(H,47,50)(H,48,51)
InChIKeyPNTOJEVWAMBDDE-UHFFFAOYSA-N
XLogP9.73
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.82
LogP ≤ 59.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-fluoro-5-[4-[3-[4-(2-fluorophenyl)phenyl]propylcarbamoyl]-2,6-dimethylphenoxy]phenyl]phenyl]propyl]-3-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[3-[4-[2-fluoro-5-[4-[3-[4-(2-fluorophenyl)phenyl]propylcarbamoyl]-2,6-dimethylphenoxy]phenyl]phenyl]propyl]-3-methyl-1,2-oxazole-5-carboxamide (CID 138722132) is N-[3-[4-[2-fluoro-5-[4-[3-[4-(2-fluorophenyl)phenyl]propylcarbamoyl]-2,6-dimethylphenoxy]phenyl]phenyl]propyl]-3-methyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[3-[4-[2-fluoro-5-[4-[3-[4-(2-fluorophenyl)phenyl]propylcarbamoyl]-2,6-dimethylphenoxy]phenyl]phenyl]propyl]-3-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[3-[4-[2-fluoro-5-[4-[3-[4-(2-fluorophenyl)phenyl]propylcarbamoyl]-2,6-dimethylphenoxy]phenyl]phenyl]propyl]-3-methyl-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)NCCCc2ccc(-c3cc(Oc4c(C)cc(C(=O)NCCCc5ccc(-c6ccccc6F)cc5)cc4C)ccc3F)cc2)on1.
What is the InChIKey of N-[3-[4-[2-fluoro-5-[4-[3-[4-(2-fluorophenyl)phenyl]propylcarbamoyl]-2,6-dimethylphenoxy]phenyl]phenyl]propyl]-3-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is PNTOJEVWAMBDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41F2N3O4/c1-28-24-35(43(50)47-22-6-8-31-12-16-33(17-13-31)37-10-4-5-11-39(37)45)25-29(2)42(28)52-36-20-21-40(46)38(27-36)34-18-14-32(15-19-34)9-7-23-48-44(51)41-26-30(3)49-53-41/h4-5,10-21,24-27H,6-9,22-23H2,1-3H3,(H,47,50)(H,48,51).
What are the key properties of N-[3-[4-[2-fluoro-5-[4-[3-[4-(2-fluorophenyl)phenyl]propylcarbamoyl]-2,6-dimethylphenoxy]phenyl]phenyl]propyl]-3-methyl-1,2-oxazole-5-carboxamide?
N-[3-[4-[2-fluoro-5-[4-[3-[4-(2-fluorophenyl)phenyl]propylcarbamoyl]-2,6-dimethylphenoxy]phenyl]phenyl]propyl]-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 713.82 g/mol, XLogP of 9.73, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-fluoro-5-[4-[3-[4-(2-fluorophenyl)phenyl]propylcarbamoyl]-2,6-dimethylphenoxy]phenyl]phenyl]propyl]-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 138722132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).