2-[[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromobenzoyl]amino]acetic acid

C19H15Br2F3N2O5 — CID 69317757

IUPAC2-[[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromobenzoyl]amino]acetic acid
SMILESCC(=O)Nc1cc(COc2c(Br)cc(C(=O)NCC(=O)O)cc2Br)cc(C(F)(F)F)c1
InChIInChI=1S/C19H15Br2F3N2O5/c1-9(27)26-13-3-10(2-12(6-13)19(22,23)24)8-31-17-14(20)4-11(5-15(17)21)18(30)25-7-16(28)29/h2-6H,7-8H2,1H3,(H,25,30)(H,26,27)(H,28,29)
InChIKeyOCMFKLLLAZXCQK-UHFFFAOYSA-N
MW568.14 g/mol
LogP4.58
Rot. Bonds7

About 2-[[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromobenzoyl]amino]acetic acid

2-[[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromobenzoyl]amino]acetic acid (PubChem CID 69317757) has the molecular formula C19H15Br2F3N2O5 and a molecular weight of 568.14 g/mol. Its IUPAC name is 2-[[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromobenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromobenzoyl]amino]acetic acid
PubChem CID69317757
Molecular FormulaC19H15Br2F3N2O5
Molecular Weight568.14 g/mol
Exact Mass565.93
IUPAC Name2-[[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromobenzoyl]amino]acetic acid
SMILESCC(=O)Nc1cc(COc2c(Br)cc(C(=O)NCC(=O)O)cc2Br)cc(C(F)(F)F)c1
InChIInChI=1S/C19H15Br2F3N2O5/c1-9(27)26-13-3-10(2-12(6-13)19(22,23)24)8-31-17-14(20)4-11(5-15(17)21)18(30)25-7-16(28)29/h2-6H,7-8H2,1H3,(H,25,30)(H,26,27)(H,28,29)
InChIKeyOCMFKLLLAZXCQK-UHFFFAOYSA-N
XLogP4.58
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.14
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[(3-acetamido-5-cyanophenyl)methoxy]-3,5-dibromobenzoyl]amino]acetic acid
CID 69318805
3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid
CID 87884375
2-[[3,5-dichloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69246007
2-[3,5-dibromo-4-[[3-(ethylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetic acid;2-[[3,5-dichloro-4-[[3-(ethylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid
CID 160735559
2-[[4-[[3-(butan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
CID 69246563
2-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorophenyl]acetic acid
CID 69314424
3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 69314716
3-[3,5-dibromo-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 87883363
2-[[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid;2-[[3,5-dibromo-4-[[3-(ethylamino)-5-methylphenyl]methoxy]benzoyl]amino]acetic acid;2-[[3,5-dibromo-4-[[3-(ethylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dichloro-4-[[3-(ethylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid
CID 173183154
2-[[3,5-dibromo-4-[[3-cyano-5-(methanesulfonamido)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69317855
3-acetamido-N-(2-amino-2-methylpropyl)-5-(trifluoromethyl)benzamide;hydrochloride
CID 119628226
3-[4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propanoylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 173183312

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromobenzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromobenzoyl]amino]acetic acid (CID 69317757) is 2-[[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromobenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromobenzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromobenzoyl]amino]acetic acid is CC(=O)Nc1cc(COc2c(Br)cc(C(=O)NCC(=O)O)cc2Br)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromobenzoyl]amino]acetic acid?
The InChIKey is OCMFKLLLAZXCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Br2F3N2O5/c1-9(27)26-13-3-10(2-12(6-13)19(22,23)24)8-31-17-14(20)4-11(5-15(17)21)18(30)25-7-16(28)29/h2-6H,7-8H2,1H3,(H,25,30)(H,26,27)(H,28,29).
What are the key properties of 2-[[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromobenzoyl]amino]acetic acid?
2-[[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromobenzoyl]amino]acetic acid has a molecular weight of 568.14 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromobenzoyl]amino]acetic acid is sourced from PubChem (CID 69317757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).