3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid

C22H25F3N2O4 — CID 69244869

IUPAC3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid
SMILESCCCNc1cc(COc2c(C)cc(NC(=O)CC(=O)O)cc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C22H25F3N2O4/c1-4-5-26-17-9-15(8-16(10-17)22(23,24)25)12-31-21-13(2)6-18(7-14(21)3)27-19(28)11-20(29)30/h6-10,26H,4-5,11-12H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyNUFBPDKIMJVONV-UHFFFAOYSA-N
MW438.45 g/mol
LogP5.14
Rot. Bonds9

About 3-[3,5-dimethyl-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 (PubChem CID 69244869) has the molecular formula C22H25F3N2O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid
PubChem CID69244869
Molecular FormulaC22H25F3N2O4
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Name3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid
SMILESCCCNc1cc(COc2c(C)cc(NC(=O)CC(=O)O)cc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C22H25F3N2O4/c1-4-5-26-17-9-15(8-16(10-17)22(23,24)25)12-31-21-13(2)6-18(7-14(21)3)27-19(28)11-20(29)30/h6-10,26H,4-5,11-12H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyNUFBPDKIMJVONV-UHFFFAOYSA-N
XLogP5.14
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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
3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 69314716
3-[4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 69244667
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
3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 69315446
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
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 21111788
2-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorophenyl]acetic acid
CID 69314424
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2,6-dimethylphenoxy)acetamide
CID 120605363
2-[[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromobenzoyl]amino]acetic acid
CID 69317757
3-[3,5-dibromo-4-[[3-chloro-5-(propylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(propylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid;3-[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid;3-[3,5-dichloro-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid
CID 173183167
1-[3-(propylamino)-5-(trifluoromethyl)phenyl]ethanone
CID 91437039

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid (CID 69244869) is 3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid is CCCNc1cc(COc2c(C)cc(NC(=O)CC(=O)O)cc2C)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid?
The InChIKey is NUFBPDKIMJVONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O4/c1-4-5-26-17-9-15(8-16(10-17)22(23,24)25)12-31-21-13(2)6-18(7-14(21)3)27-19(28)11-20(29)30/h6-10,26H,4-5,11-12H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 3-[3,5-dimethyl-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 has a molecular weight of 438.45 g/mol, XLogP of 5.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid is sourced from PubChem (CID 69244869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).