2-[3-[2-[[[2-(benzenesulfinyl)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

C27H26F3NO5S — CID 66607321

IUPAC2-[3-[2-[[[2-(benzenesulfinyl)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)CS(=O)c1ccccc1
InChIInChI=1S/C27H26F3NO5S/c1-3-31(25(32)17-37(35)21-7-5-4-6-8-21)16-19-15-20(27(28,29)30)10-11-22(19)23-13-18(14-26(33)34)9-12-24(23)36-2/h4-13,15H,3,14,16-17H2,1-2H3,(H,33,34)
InChIKeyFIMJOQYDEAENPO-UHFFFAOYSA-N
MW533.57 g/mol
LogP5.16
Rot. Bonds10

About 2-[3-[2-[[[2-(benzenesulfinyl)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[[[2-(benzenesulfinyl)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (PubChem CID 66607321) has the molecular formula C27H26F3NO5S and a molecular weight of 533.57 g/mol. Its IUPAC name is 2-[3-[2-[[[2-(benzenesulfinyl)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[[2-(benzenesulfinyl)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
PubChem CID66607321
Molecular FormulaC27H26F3NO5S
Molecular Weight533.57 g/mol
Exact Mass533.15
IUPAC Name2-[3-[2-[[[2-(benzenesulfinyl)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)CS(=O)c1ccccc1
InChIInChI=1S/C27H26F3NO5S/c1-3-31(25(32)17-37(35)21-7-5-4-6-8-21)16-19-15-20(27(28,29)30)10-11-22(19)23-13-18(14-26(33)34)9-12-24(23)36-2/h4-13,15H,3,14,16-17H2,1-2H3,(H,33,34)
InChIKeyFIMJOQYDEAENPO-UHFFFAOYSA-N
XLogP5.16
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 150791137
2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 56924865
2-[3-[2-[[acetyl(carboxymethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66607781
2-[3-[2-[[ethyl-[2-(2-methylimidazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 54672887
2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66606901
[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxidanium
CID 148811020
2-[3-[2-[[[[benzyl(ethyl)amino]-hydroxymethyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 143845580
2-[3-[2-[[[N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 87071740
2-[3-[2-(tert-butylsulfonylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 45280405
methyl 2-[3-[2-[[ethyl-[(2-iodophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 70985606
2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148939
2-[3-[2-(methanesulfonamidomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 68719607

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[[2-(benzenesulfinyl)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[[2-(benzenesulfinyl)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (CID 66607321) is 2-[3-[2-[[[2-(benzenesulfinyl)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[[2-(benzenesulfinyl)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[[2-(benzenesulfinyl)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)CS(=O)c1ccccc1.
What is the InChIKey of 2-[3-[2-[[[2-(benzenesulfinyl)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is FIMJOQYDEAENPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO5S/c1-3-31(25(32)17-37(35)21-7-5-4-6-8-21)16-19-15-20(27(28,29)30)10-11-22(19)23-13-18(14-26(33)34)9-12-24(23)36-2/h4-13,15H,3,14,16-17H2,1-2H3,(H,33,34).
What are the key properties of 2-[3-[2-[[[2-(benzenesulfinyl)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[[2-(benzenesulfinyl)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 533.57 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[[2-(benzenesulfinyl)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 66607321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).