2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid

C26H22Cl2F3NO4 — CID 66607656

IUPAC2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(Cl)cc(CC(=O)O)c1)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C26H22Cl2F3NO4/c1-2-32(25(35)36-15-16-3-6-21(27)7-4-16)14-19-12-20(26(29,30)31)5-8-23(19)18-9-17(11-24(33)34)10-22(28)13-18/h3-10,12-13H,2,11,14-15H2,1H3,(H,33,34)
InChIKeyILLZHZWRARSDJJ-UHFFFAOYSA-N
MW540.37 g/mol
LogP7.47
Rot. Bonds8

About 2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid

2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 66607656) has the molecular formula C26H22Cl2F3NO4 and a molecular weight of 540.37 g/mol. Its IUPAC name is 2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID66607656
Molecular FormulaC26H22Cl2F3NO4
Molecular Weight540.37 g/mol
Exact Mass539.09
IUPAC Name2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(Cl)cc(CC(=O)O)c1)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C26H22Cl2F3NO4/c1-2-32(25(35)36-15-16-3-6-21(27)7-4-16)14-19-12-20(26(29,30)31)5-8-23(19)18-9-17(11-24(33)34)10-22(28)13-18/h3-10,12-13H,2,11,14-15H2,1H3,(H,33,34)
InChIKeyILLZHZWRARSDJJ-UHFFFAOYSA-N
XLogP7.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.37
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-methylphenyl]phenyl]acetic acid
CID 58149108
2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluorophenyl]acetic acid
CID 66607775
2-[3-[2-[[ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid
CID 87072219
methyl 2-[3-chloro-5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
CID 66607932
methyl 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-fluorophenyl]acetate
CID 66607619
2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-2-(trifluoromethyl)phenyl]acetic acid
CID 58149252
2-[3-chloro-5-[2-[[(4-chlorophenyl)methylcarbamoyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid
CID 58148793
2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 150791137
benzyl N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 66716596
ethyl (4Z,6E)-6-ethoxy-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]octa-4,6-dienoate
CID 143845455
2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid
CID 163784607

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 66607656) is 2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(Cl)cc(CC(=O)O)c1)C(=O)OCc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is ILLZHZWRARSDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F3NO4/c1-2-32(25(35)36-15-16-3-6-21(27)7-4-16)14-19-12-20(26(29,30)31)5-8-23(19)18-9-17(11-24(33)34)10-22(28)13-18/h3-10,12-13H,2,11,14-15H2,1H3,(H,33,34).
What are the key properties of 2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 540.37 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 66607656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).