2-[[3,5-dichloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid

C18H15Cl2F3N2O4 — CID 69246007

IUPAC2-[[3,5-dichloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid
SMILESCNc1cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C18H15Cl2F3N2O4/c1-24-12-3-9(2-11(6-12)18(21,22)23)8-29-16-13(19)4-10(5-14(16)20)17(28)25-7-15(26)27/h2-6,24H,7-8H2,1H3,(H,25,28)(H,26,27)
InChIKeyDSYAOALSOVEWJQ-UHFFFAOYSA-N
MW451.23 g/mol
LogP4.45
Rot. Bonds7

About 2-[[3,5-dichloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid

2-[[3,5-dichloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid (PubChem CID 69246007) has the molecular formula C18H15Cl2F3N2O4 and a molecular weight of 451.23 g/mol. Its IUPAC name is 2-[[3,5-dichloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3,5-dichloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid
PubChem CID69246007
Molecular FormulaC18H15Cl2F3N2O4
Molecular Weight451.23 g/mol
Exact Mass450.04
IUPAC Name2-[[3,5-dichloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid
SMILESCNc1cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C18H15Cl2F3N2O4/c1-24-12-3-9(2-11(6-12)18(21,22)23)8-29-16-13(19)4-10(5-14(16)20)17(28)25-7-15(26)27/h2-6,24H,7-8H2,1H3,(H,25,28)(H,26,27)
InChIKeyDSYAOALSOVEWJQ-UHFFFAOYSA-N
XLogP4.45
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.23
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[[3-(butan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
CID 69246563
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-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromobenzoyl]amino]acetic acid
CID 69317757
2-[[3,5-dichloro-4-[[3-chloro-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69246199
2-[[3,5-dichloro-4-[[3-(ethylsulfonylamino)-5-fluorophenyl]methoxy]benzoyl]amino]acetic acid
CID 87884372
2-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorophenyl]acetic acid
CID 69314424
2-[[4-[(3-amino-5-methylphenyl)methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
CID 69078952
2-[(3,5-dichloro-4-methoxybenzoyl)amino]acetic acid
CID 43354480
2-[[4-[[3-(butan-2-ylamino)-5-methylphenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
CID 69245899
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-fluoro-5-(2-methylpropanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[3-fluoro-5-(2-methylpropanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 87884365
[2-[[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]acetate
CID 87883461

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dichloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3,5-dichloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid (CID 69246007) is 2-[[3,5-dichloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3,5-dichloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3,5-dichloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid is CNc1cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3,5-dichloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid?
The InChIKey is DSYAOALSOVEWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N2O4/c1-24-12-3-9(2-11(6-12)18(21,22)23)8-29-16-13(19)4-10(5-14(16)20)17(28)25-7-15(26)27/h2-6,24H,7-8H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 2-[[3,5-dichloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid?
2-[[3,5-dichloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid has a molecular weight of 451.23 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dichloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid is sourced from PubChem (CID 69246007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).