2-[4-[4-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-4-methyliminobutyl]-2-methylphenoxy]-2-methylpropanoic acid

C24H28F3N3O3 — CID 143076110

IUPAC2-[4-[4-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-4-methyliminobutyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESC/N=C(CCCc1ccc(OC(C)(C)C(=O)O)c(C)c1)/N=C(\N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H28F3N3O3/c1-15-14-16(8-13-19(15)33-23(2,3)22(31)32)6-5-7-20(29-4)30-21(28)17-9-11-18(12-10-17)24(25,26)27/h8-14H,5-7H2,1-4H3,(H,31,32)(H2,28,29,30)
InChIKeyFXGWZQGNLFXKDL-UHFFFAOYSA-N
MW463.50 g/mol
LogP5.01
Rot. Bonds8

About 2-[4-[4-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-4-methyliminobutyl]-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[4-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-4-methyliminobutyl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 143076110) has the molecular formula C24H28F3N3O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is 2-[4-[4-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-4-methyliminobutyl]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-4-methyliminobutyl]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID143076110
Molecular FormulaC24H28F3N3O3
Molecular Weight463.50 g/mol
Exact Mass463.21
IUPAC Name2-[4-[4-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-4-methyliminobutyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESC/N=C(CCCc1ccc(OC(C)(C)C(=O)O)c(C)c1)/N=C(\N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H28F3N3O3/c1-15-14-16(8-13-19(15)33-23(2,3)22(31)32)6-5-7-20(29-4)30-21(28)17-9-11-18(12-10-17)24(25,26)27/h8-14H,5-7H2,1-4H3,(H,31,32)(H2,28,29,30)
InChIKeyFXGWZQGNLFXKDL-UHFFFAOYSA-N
XLogP5.01
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[4-[4-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-4-methyliminobutyl]-2-methylphenoxy]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-2-methyliminoethoxy]methyl]phenoxy]-2-methylpropanoic acid
CID 143076009
2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]phenoxy]propanoic acid
CID 69346249
2-methyl-2-[2-methyl-4-[[[6-[4-(trifluoromethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]methyl]phenoxy]propanoic acid
CID 90906710
ethyl 2-methyl-2-[2-methyl-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]anilino]propyl]phenoxy]propanoate
CID 69347184
ethyl 2-methyl-2-[2-methyl-4-[3-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoate
CID 69346990
2-[4-[3-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 59015822
2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoic acid
CID 11677717
2-methyl-2-[2-methyl-4-[3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoyl]phenoxy]propanoic acid
CID 52911588
3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]propanoic acid
CID 69346277
2-methyl-2-[2-methyl-4-[3-[[methylsulfanyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid
CID 89364931
5-[4-(trifluoromethyl)phenyl]pentanamide
CID 162568096
2-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid
CID 58853682

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-4-methyliminobutyl]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-4-methyliminobutyl]-2-methylphenoxy]-2-methylpropanoic acid (CID 143076110) is 2-[4-[4-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-4-methyliminobutyl]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-4-methyliminobutyl]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-4-methyliminobutyl]-2-methylphenoxy]-2-methylpropanoic acid is C/N=C(CCCc1ccc(OC(C)(C)C(=O)O)c(C)c1)/N=C(\N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[4-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-4-methyliminobutyl]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is FXGWZQGNLFXKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O3/c1-15-14-16(8-13-19(15)33-23(2,3)22(31)32)6-5-7-20(29-4)30-21(28)17-9-11-18(12-10-17)24(25,26)27/h8-14H,5-7H2,1-4H3,(H,31,32)(H2,28,29,30).
What are the key properties of 2-[4-[4-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-4-methyliminobutyl]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[4-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-4-methyliminobutyl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 463.50 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-4-methyliminobutyl]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 143076110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).