4-[4-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide

C49H44F6N2O4 — CID 58979861

IUPAC4-[4-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc(Oc4c(C)cc(C(C)(C)c5cc(C)c(Oc6ccc(C)cc6C(F)(F)F)c(C)c5)cc4C)c(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C49H44F6N2O4/c1-27-9-19-41(39(21-27)48(50,51)52)60-43-28(2)22-36(23-29(43)3)47(6,7)37-24-30(4)44(31(5)25-37)61-42-20-18-38(26-40(42)49(53,54)55)57-46(59)35-16-12-33(13-17-35)32-10-14-34(15-11-32)45(58)56-8/h9-26H,1-8H3,(H,56,58)(H,57,59)
InChIKeyDPAZWMAJYZCEGF-UHFFFAOYSA-N
MW838.89 g/mol
LogP13.46
Rot. Bonds10

About 4-[4-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide

4-[4-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide (PubChem CID 58979861) has the molecular formula C49H44F6N2O4 and a molecular weight of 838.89 g/mol. Its IUPAC name is 4-[4-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide
PubChem CID58979861
Molecular FormulaC49H44F6N2O4
Molecular Weight838.89 g/mol
Exact Mass838.32
IUPAC Name4-[4-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc(Oc4c(C)cc(C(C)(C)c5cc(C)c(Oc6ccc(C)cc6C(F)(F)F)c(C)c5)cc4C)c(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C49H44F6N2O4/c1-27-9-19-41(39(21-27)48(50,51)52)60-43-28(2)22-36(23-29(43)3)47(6,7)37-24-30(4)44(31(5)25-37)61-42-20-18-38(26-40(42)49(53,54)55)57-46(59)35-16-12-33(13-17-35)32-10-14-34(15-11-32)45(58)56-8/h9-26H,1-8H3,(H,56,58)(H,57,59)
InChIKeyDPAZWMAJYZCEGF-UHFFFAOYSA-N
XLogP13.46
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.89
LogP ≤ 513.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide?
The IUPAC name of 4-[4-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide (CID 58979861) is 4-[4-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc(Oc4c(C)cc(C(C)(C)c5cc(C)c(Oc6ccc(C)cc6C(F)(F)F)c(C)c5)cc4C)c(C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of 4-[4-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide?
The InChIKey is DPAZWMAJYZCEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44F6N2O4/c1-27-9-19-41(39(21-27)48(50,51)52)60-43-28(2)22-36(23-29(43)3)47(6,7)37-24-30(4)44(31(5)25-37)61-42-20-18-38(26-40(42)49(53,54)55)57-46(59)35-16-12-33(13-17-35)32-10-14-34(15-11-32)45(58)56-8/h9-26H,1-8H3,(H,56,58)(H,57,59).
What are the key properties of 4-[4-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide?
4-[4-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide has a molecular weight of 838.89 g/mol, XLogP of 13.46, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide is sourced from PubChem (CID 58979861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).