2-[[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid

C27H22Cl2F3NO4 — CID 175655059

IUPAC2-[[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCC1(Cc2cccc(Cl)c2Cl)Cc2cc(C(=O)N(CC(=O)O)Cc3cccc(C(F)(F)F)c3)ccc2O1
InChIInChI=1S/C27H22Cl2F3NO4/c1-26(12-18-5-3-7-21(28)24(18)29)13-19-11-17(8-9-22(19)37-26)25(36)33(15-23(34)35)14-16-4-2-6-20(10-16)27(30,31)32/h2-11H,12-15H2,1H3,(H,34,35)
InChIKeyKNKSTHNAGULHOY-UHFFFAOYSA-N
MW552.38 g/mol
LogP6.68
Rot. Bonds7

About 2-[[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid

2-[[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 175655059) has the molecular formula C27H22Cl2F3NO4 and a molecular weight of 552.38 g/mol. Its IUPAC name is 2-[[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
PubChem CID175655059
Molecular FormulaC27H22Cl2F3NO4
Molecular Weight552.38 g/mol
Exact Mass551.09
IUPAC Name2-[[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCC1(Cc2cccc(Cl)c2Cl)Cc2cc(C(=O)N(CC(=O)O)Cc3cccc(C(F)(F)F)c3)ccc2O1
InChIInChI=1S/C27H22Cl2F3NO4/c1-26(12-18-5-3-7-21(28)24(18)29)13-19-11-17(8-9-22(19)37-26)25(36)33(15-23(34)35)14-16-4-2-6-20(10-16)27(30,31)32/h2-11H,12-15H2,1H3,(H,34,35)
InChIKeyKNKSTHNAGULHOY-UHFFFAOYSA-N
XLogP6.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.38
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 129454518
3-[(4-butylphenyl)methyl-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]propanoic acid
CID 132781045
2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 124966208
2-[(4-tert-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 132768722
2-[(3-chlorophenyl)methyl-[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 132768047
2-[3-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 124947539
2-[[(2S)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 124997246
2-[(3-bromophenyl)methyl-[2-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 132769337
2-[[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 129458698
2-[[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3,4-dichlorophenyl)methyl]amino]acetic acid
CID 125021337
2-[[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-methylphenyl)methyl]amino]acetic acid
CID 132767639
2-[(2-benzyl-2-methyl-3,4-dihydrochromene-6-carbonyl)-[(3-chlorophenyl)methyl]amino]acetic acid
CID 132767641

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 175655059) is 2-[[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid is CC1(Cc2cccc(Cl)c2Cl)Cc2cc(C(=O)N(CC(=O)O)Cc3cccc(C(F)(F)F)c3)ccc2O1.
What is the InChIKey of 2-[[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is KNKSTHNAGULHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2F3NO4/c1-26(12-18-5-3-7-21(28)24(18)29)13-19-11-17(8-9-22(19)37-26)25(36)33(15-23(34)35)14-16-4-2-6-20(10-16)27(30,31)32/h2-11H,12-15H2,1H3,(H,34,35).
What are the key properties of 2-[[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
2-[[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 552.38 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 175655059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).