2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid

C27H23F6NO4 — CID 87072391

IUPAC2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)cc(C(F)(F)F)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H23F6NO4/c1-2-34(25(37)38-16-17-6-4-3-5-7-17)15-20-14-21(26(28,29)30)8-9-23(20)19-10-18(12-24(35)36)11-22(13-19)27(31,32)33/h3-11,13-14H,2,12,15-16H2,1H3,(H,35,36)
InChIKeyGVNODUOIYJUVAY-UHFFFAOYSA-N
MW539.47 g/mol
LogP7.18
Rot. Bonds8

About 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid

2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid (PubChem CID 87072391) has the molecular formula C27H23F6NO4 and a molecular weight of 539.47 g/mol. Its IUPAC name is 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid
PubChem CID87072391
Molecular FormulaC27H23F6NO4
Molecular Weight539.47 g/mol
Exact Mass539.15
IUPAC Name2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)cc(C(F)(F)F)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H23F6NO4/c1-2-34(25(37)38-16-17-6-4-3-5-7-17)15-20-14-21(26(28,29)30)8-9-23(20)19-10-18(12-24(35)36)11-22(13-19)27(31,32)33/h3-11,13-14H,2,12,15-16H2,1H3,(H,35,36)
InChIKeyGVNODUOIYJUVAY-UHFFFAOYSA-N
XLogP7.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.47
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid (CID 87072391) is 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)cc(C(F)(F)F)c1)C(=O)OCc1ccccc1.
What is the InChIKey of 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is GVNODUOIYJUVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6NO4/c1-2-34(25(37)38-16-17-6-4-3-5-7-17)15-20-14-21(26(28,29)30)8-9-23(20)19-10-18(12-24(35)36)11-22(13-19)27(31,32)33/h3-11,13-14H,2,12,15-16H2,1H3,(H,35,36).
What are the key properties of 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid?
2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 539.47 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 87072391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).