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

C26H23ClF3NO4 — CID 54674176

IUPAC2-[2-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1ccc(Cl)c(CC(=O)O)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H23ClF3NO4/c1-2-31(25(34)35-16-17-6-4-3-5-7-17)15-20-13-21(26(28,29)30)9-10-22(20)18-8-11-23(27)19(12-18)14-24(32)33/h3-13H,2,14-16H2,1H3,(H,32,33)
InChIKeyPUXVEXVZCCJVFX-UHFFFAOYSA-N
MW505.92 g/mol
LogP6.81
Rot. Bonds8

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

2-[2-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 54674176) has the molecular formula C26H23ClF3NO4 and a molecular weight of 505.92 g/mol. Its IUPAC name is 2-[2-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID54674176
Molecular FormulaC26H23ClF3NO4
Molecular Weight505.92 g/mol
Exact Mass505.13
IUPAC Name2-[2-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1ccc(Cl)c(CC(=O)O)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H23ClF3NO4/c1-2-31(25(34)35-16-17-6-4-3-5-7-17)15-20-13-21(26(28,29)30)9-10-22(20)18-8-11-23(27)19(12-18)14-24(32)33/h3-13H,2,14-16H2,1H3,(H,32,33)
InChIKeyPUXVEXVZCCJVFX-UHFFFAOYSA-N
XLogP6.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.92
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2'-{[(2-Chloro-benzyloxycarbonyl)-ethyl-amino]-methyl}-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid
CID 44159769
2-[3-[2-[[(4-Chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 44159772
2-[3-[2-[[(3-Chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 44159773
2-[3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 44205720
2''-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4'-chloro-2-methyl-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylic acid
CID 57704777
2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-methylphenyl]acetic acid
CID 71611689
2-[4-chloro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71611690
2-[2-chloro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71611692
2-[3-chloro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71611835
2-[2-chloro-4-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71612349
2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 89649044
2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-propylphenyl]acetic acid
CID 89649109

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[2-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 54674176) is 2-[2-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1ccc(Cl)c(CC(=O)O)c1)C(=O)OCc1ccccc1.
What is the InChIKey of 2-[2-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is PUXVEXVZCCJVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3NO4/c1-2-31(25(34)35-16-17-6-4-3-5-7-17)15-20-13-21(26(28,29)30)9-10-22(20)18-8-11-23(27)19(12-18)14-24(32)33/h3-13H,2,14-16H2,1H3,(H,32,33).
What are the key properties of 2-[2-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[2-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 505.92 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 54674176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).