2-[3-[2-[[benzyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

C26H24F3NO5 — CID 56924869

IUPAC2-[3-[2-[[benzyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCOC(=O)N(Cc1ccccc1)Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC
InChIInChI=1S/C26H24F3NO5/c1-34-23-11-8-18(13-24(31)32)12-22(23)21-10-9-20(26(27,28)29)14-19(21)16-30(25(33)35-2)15-17-6-4-3-5-7-17/h3-12,14H,13,15-16H2,1-2H3,(H,31,32)
InChIKeyWGXIPXHUOIQNGL-UHFFFAOYSA-N
MW487.47 g/mol
LogP5.78
Rot. Bonds8

About 2-[3-[2-[[benzyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[[benzyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (PubChem CID 56924869) has the molecular formula C26H24F3NO5 and a molecular weight of 487.47 g/mol. Its IUPAC name is 2-[3-[2-[[benzyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[benzyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
PubChem CID56924869
Molecular FormulaC26H24F3NO5
Molecular Weight487.47 g/mol
Exact Mass487.16
IUPAC Name2-[3-[2-[[benzyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCOC(=O)N(Cc1ccccc1)Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC
InChIInChI=1S/C26H24F3NO5/c1-34-23-11-8-18(13-24(31)32)12-22(23)21-10-9-20(26(27,28)29)14-19(21)16-30(25(33)35-2)15-17-6-4-3-5-7-17/h3-12,14H,13,15-16H2,1-2H3,(H,31,32)
InChIKeyWGXIPXHUOIQNGL-UHFFFAOYSA-N
XLogP5.78
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.47
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[benzyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[benzyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (CID 56924869) is 2-[3-[2-[[benzyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[benzyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[benzyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is COC(=O)N(Cc1ccccc1)Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC.
What is the InChIKey of 2-[3-[2-[[benzyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is WGXIPXHUOIQNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO5/c1-34-23-11-8-18(13-24(31)32)12-22(23)21-10-9-20(26(27,28)29)14-19(21)16-30(25(33)35-2)15-17-6-4-3-5-7-17/h3-12,14H,13,15-16H2,1-2H3,(H,31,32).
What are the key properties of 2-[3-[2-[[benzyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[benzyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 487.47 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[benzyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 56924869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).