4-[4-carboxy-3-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid

C51H44F6N2O9 — CID 58979853

IUPAC4-[4-carboxy-3-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1cc(Oc2ccc(C(=O)O)c(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)c2)ccc1C(=O)O
InChIInChI=1S/C51H44F6N2O9/c1-25-9-15-41(39(17-25)50(52,53)54)67-43-26(2)18-30(19-27(43)3)49(6,7)31-20-28(4)44(29(5)21-31)68-42-16-10-32(22-40(42)51(55,56)57)59-46(61)38-24-34(12-14-36(38)48(64)65)66-33-11-13-35(47(62)63)37(23-33)45(60)58-8/h9-24H,1-8H3,(H,58,60)(H,59,61)(H,62,63)(H,64,65)
InChIKeyHGKROHXWGQZCCQ-UHFFFAOYSA-N
MW942.91 g/mol
LogP12.98
Rot. Bonds13

About 4-[4-carboxy-3-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid

4-[4-carboxy-3-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid (PubChem CID 58979853) has the molecular formula C51H44F6N2O9 and a molecular weight of 942.91 g/mol. Its IUPAC name is 4-[4-carboxy-3-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-[4-carboxy-3-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid
PubChem CID58979853
Molecular FormulaC51H44F6N2O9
Molecular Weight942.91 g/mol
Exact Mass942.30
IUPAC Name4-[4-carboxy-3-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1cc(Oc2ccc(C(=O)O)c(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)c2)ccc1C(=O)O
InChIInChI=1S/C51H44F6N2O9/c1-25-9-15-41(39(17-25)50(52,53)54)67-43-26(2)18-30(19-27(43)3)49(6,7)31-20-28(4)44(29(5)21-31)68-42-16-10-32(22-40(42)51(55,56)57)59-46(61)38-24-34(12-14-36(38)48(64)65)66-33-11-13-35(47(62)63)37(23-33)45(60)58-8/h9-24H,1-8H3,(H,58,60)(H,59,61)(H,62,63)(H,64,65)
InChIKeyHGKROHXWGQZCCQ-UHFFFAOYSA-N
XLogP12.98
TPSA160.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.91
LogP ≤ 512.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[4-carboxy-3-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid 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-carboxy-3-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid?
The IUPAC name of 4-[4-carboxy-3-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid (CID 58979853) is 4-[4-carboxy-3-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-[4-carboxy-3-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid?
The canonical SMILES for 4-[4-carboxy-3-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid is CNC(=O)c1cc(Oc2ccc(C(=O)O)c(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)c2)ccc1C(=O)O.
What is the InChIKey of 4-[4-carboxy-3-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid?
The InChIKey is HGKROHXWGQZCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44F6N2O9/c1-25-9-15-41(39(17-25)50(52,53)54)67-43-26(2)18-30(19-27(43)3)49(6,7)31-20-28(4)44(29(5)21-31)68-42-16-10-32(22-40(42)51(55,56)57)59-46(61)38-24-34(12-14-36(38)48(64)65)66-33-11-13-35(47(62)63)37(23-33)45(60)58-8/h9-24H,1-8H3,(H,58,60)(H,59,61)(H,62,63)(H,64,65).
What are the key properties of 4-[4-carboxy-3-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid?
4-[4-carboxy-3-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid has a molecular weight of 942.91 g/mol, XLogP of 12.98, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-carboxy-3-[[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 58979853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).