2-[[4-[[3-(butan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid

C21H21Cl2F3N2O4 — CID 69246563

IUPAC2-[[4-[[3-(butan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
SMILESCCC(C)Nc1cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21Cl2F3N2O4/c1-3-11(2)28-15-5-12(4-14(8-15)21(24,25)26)10-32-19-16(22)6-13(7-17(19)23)20(31)27-9-18(29)30/h4-8,11,28H,3,9-10H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyUDMIZLVTMALADX-UHFFFAOYSA-N
MW493.31 g/mol
LogP5.62
Rot. Bonds9

About 2-[[4-[[3-(butan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid

2-[[4-[[3-(butan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid (PubChem CID 69246563) has the molecular formula C21H21Cl2F3N2O4 and a molecular weight of 493.31 g/mol. Its IUPAC name is 2-[[4-[[3-(butan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[3-(butan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
PubChem CID69246563
Molecular FormulaC21H21Cl2F3N2O4
Molecular Weight493.31 g/mol
Exact Mass492.08
IUPAC Name2-[[4-[[3-(butan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
SMILESCCC(C)Nc1cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21Cl2F3N2O4/c1-3-11(2)28-15-5-12(4-14(8-15)21(24,25)26)10-32-19-16(22)6-13(7-17(19)23)20(31)27-9-18(29)30/h4-8,11,28H,3,9-10H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyUDMIZLVTMALADX-UHFFFAOYSA-N
XLogP5.62
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.31
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[[3-(butan-2-ylamino)-5-methylphenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
CID 69245899
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-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromobenzoyl]amino]acetic acid
CID 69317757
2-[[3,5-dichloro-4-[[3-(ethylsulfonylamino)-5-fluorophenyl]methoxy]benzoyl]amino]acetic acid
CID 87884372
2-[[3,5-dichloro-4-[[3-chloro-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69246199
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-[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-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-[4-[[3-(butan-2-ylamino)phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid;2-[3,5-dichloro-4-[[3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[[3-(ethylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[[3-(methylamino)phenyl]methoxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[[3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[[3-(propylamino)phenyl]methoxy]phenyl]propanoic acid;propanoic acid
CID 173183156
2-[(3,5-dichloro-4-methoxybenzoyl)amino]acetic acid
CID 43354480

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-(butan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[3-(butan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid (CID 69246563) is 2-[[4-[[3-(butan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[3-(butan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[3-(butan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid is CCC(C)Nc1cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-[[3-(butan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid?
The InChIKey is UDMIZLVTMALADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2F3N2O4/c1-3-11(2)28-15-5-12(4-14(8-15)21(24,25)26)10-32-19-16(22)6-13(7-17(19)23)20(31)27-9-18(29)30/h4-8,11,28H,3,9-10H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of 2-[[4-[[3-(butan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid?
2-[[4-[[3-(butan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid has a molecular weight of 493.31 g/mol, XLogP of 5.62, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-(butan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid is sourced from PubChem (CID 69246563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).