2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-2-(trifluoromethyl)phenyl]acetic acid

C27H26F3NO4 — CID 58149252

IUPAC2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-2-(trifluoromethyl)phenyl]acetic acid
SMILESCCN(Cc1cc(C)ccc1-c1ccc(C(F)(F)F)c(CC(=O)O)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H26F3NO4/c1-3-31(26(34)35-17-19-7-5-4-6-8-19)16-22-13-18(2)9-11-23(22)20-10-12-24(27(28,29)30)21(14-20)15-25(32)33/h4-14H,3,15-17H2,1-2H3,(H,32,33)
InChIKeyLYVVWIYXJKZSOF-UHFFFAOYSA-N
MW485.50 g/mol
LogP6.47
Rot. Bonds8

About 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-2-(trifluoromethyl)phenyl]acetic acid

2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-2-(trifluoromethyl)phenyl]acetic acid (PubChem CID 58149252) has the molecular formula C27H26F3NO4 and a molecular weight of 485.50 g/mol. Its IUPAC name is 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-2-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-2-(trifluoromethyl)phenyl]acetic acid
PubChem CID58149252
Molecular FormulaC27H26F3NO4
Molecular Weight485.50 g/mol
Exact Mass485.18
IUPAC Name2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-2-(trifluoromethyl)phenyl]acetic acid
SMILESCCN(Cc1cc(C)ccc1-c1ccc(C(F)(F)F)c(CC(=O)O)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H26F3NO4/c1-3-31(26(34)35-17-19-7-5-4-6-8-19)16-22-13-18(2)9-11-23(22)20-10-12-24(27(28,29)30)21(14-20)15-25(32)33/h4-14H,3,15-17H2,1-2H3,(H,32,33)
InChIKeyLYVVWIYXJKZSOF-UHFFFAOYSA-N
XLogP6.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-2-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-2-(trifluoromethyl)phenyl]acetic acid (CID 58149252) is 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-2-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-2-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-2-(trifluoromethyl)phenyl]acetic acid is CCN(Cc1cc(C)ccc1-c1ccc(C(F)(F)F)c(CC(=O)O)c1)C(=O)OCc1ccccc1.
What is the InChIKey of 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-2-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is LYVVWIYXJKZSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO4/c1-3-31(26(34)35-17-19-7-5-4-6-8-19)16-22-13-18(2)9-11-23(22)20-10-12-24(27(28,29)30)21(14-20)15-25(32)33/h4-14H,3,15-17H2,1-2H3,(H,32,33).
What are the key properties of 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-2-(trifluoromethyl)phenyl]acetic acid?
2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-2-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 485.50 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-2-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 58149252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).