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

C26H23F4NO4 — CID 66607775

IUPAC2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluorophenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(F)cc(CC(=O)O)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H23F4NO4/c1-2-31(25(34)35-16-17-6-4-3-5-7-17)15-20-13-21(26(28,29)30)8-9-23(20)19-10-18(12-24(32)33)11-22(27)14-19/h3-11,13-14H,2,12,15-16H2,1H3,(H,32,33)
InChIKeyWNPFXXFORLMHSQ-UHFFFAOYSA-N
MW489.47 g/mol
LogP6.30
Rot. Bonds8

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

2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluorophenyl]acetic acid (PubChem CID 66607775) has the molecular formula C26H23F4NO4 and a molecular weight of 489.47 g/mol. Its IUPAC name is 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluorophenyl]acetic acid
PubChem CID66607775
Molecular FormulaC26H23F4NO4
Molecular Weight489.47 g/mol
Exact Mass489.16
IUPAC Name2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluorophenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(F)cc(CC(=O)O)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H23F4NO4/c1-2-31(25(34)35-16-17-6-4-3-5-7-17)15-20-13-21(26(28,29)30)8-9-23(20)19-10-18(12-24(32)33)11-22(27)14-19/h3-11,13-14H,2,12,15-16H2,1H3,(H,32,33)
InChIKeyWNPFXXFORLMHSQ-UHFFFAOYSA-N
XLogP6.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid
CID 87072391
2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 66607656
methyl 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-fluorophenyl]acetate
CID 66607619
2-[3-[2-[[ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid
CID 87072219
benzyl 2-[[2-[3-(2-ethoxy-2-oxoethyl)-5-fluorophenyl]-5-(trifluoromethyl)phenyl]methyl-ethylamino]benzoate
CID 68640788
2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-2-(trifluoromethyl)phenyl]acetic acid
CID 58149252
2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 150791137
2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid
CID 58149108
ethyl (4Z,6E)-6-ethoxy-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]octa-4,6-dienoate
CID 143845455
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid
CID 163784607
2-[2-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
CID 68614924

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluorophenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluorophenyl]acetic acid (CID 66607775) is 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluorophenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluorophenyl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(F)cc(CC(=O)O)c1)C(=O)OCc1ccccc1.
What is the InChIKey of 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluorophenyl]acetic acid?
The InChIKey is WNPFXXFORLMHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4NO4/c1-2-31(25(34)35-16-17-6-4-3-5-7-17)15-20-13-21(26(28,29)30)8-9-23(20)19-10-18(12-24(32)33)11-22(27)14-19/h3-11,13-14H,2,12,15-16H2,1H3,(H,32,33).
What are the key properties of 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluorophenyl]acetic acid?
2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluorophenyl]acetic acid has a molecular weight of 489.47 g/mol, XLogP of 6.30, 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-fluorophenyl]acetic acid is sourced from PubChem (CID 66607775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).