4-[2-[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]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid

C54H44F12N2O8 — CID 58979845

About 4-[2-[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]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid

4-[2-[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]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid (PubChem CID 58979845) has the molecular formula C54H44F12N2O8 and a molecular weight of 1076.93 g/mol. Its IUPAC name is 4-[2-[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]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[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]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
• PubChem CID: 58979845
• Molecular Formula: C54H44F12N2O8
• Molecular Weight: 1076.93 g/mol
• Exact Mass: 1076.29
• IUPAC Name: 4-[2-[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]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
• SMILES: CNC(=O)c1cc(C(c2ccc(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)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O
• InChI: InChI=1S/C54H44F12N2O8/c1-25-9-15-41(39(17-25)51(55,56)57)75-43-26(2)18-32(19-27(43)3)49(6,7)33-20-28(4)44(29(5)21-33)76-42-16-12-34(24-40(42)52(58,59)60)68-46(70)38-23-31(11-14-36(38)48(73)74)50(53(61,62)63,54(64,65)66)30-10-13-35(47(71)72)37(22-30)45(69)67-8/h9-24H,1-8H3,(H,67,69)(H,68,70)(H,71,72)(H,73,74)
• InChIKey: AXYMWNVSGUUCGC-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 151.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1076.93
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[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]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?

The IUPAC name of 4-[2-[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]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid (CID 58979845) is 4-[2-[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]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid.

What is the SMILES notation for 4-[2-[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]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?

The canonical SMILES for 4-[2-[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]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid is CNC(=O)c1cc(C(c2ccc(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)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O.

What is the InChIKey of 4-[2-[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]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?

The InChIKey is AXYMWNVSGUUCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44F12N2O8/c1-25-9-15-41(39(17-25)51(55,56)57)75-43-26(2)18-32(19-27(43)3)49(6,7)33-20-28(4)44(29(5)21-33)76-42-16-12-34(24-40(42)52(58,59)60)68-46(70)38-23-31(11-14-36(38)48(73)74)50(53(61,62)63,54(64,65)66)30-10-13-35(47(71)72)37(22-30)45(69)67-8/h9-24H,1-8H3,(H,67,69)(H,68,70)(H,71,72)(H,73,74).

What are the key properties of 4-[2-[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]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?

4-[2-[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]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid has a molecular weight of 1076.93 g/mol, XLogP of 14.60, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[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]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 58979845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).