2-[4-[[N-butanoyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid

C27H26F3NO4 — CID 18448320

IUPAC2-[4-[[N-butanoyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid
SMILESCCCC(=O)N(Cc1ccc(OCC(=O)O)c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H26F3NO4/c1-3-5-25(32)31(16-19-8-13-24(18(2)14-19)35-17-26(33)34)23-7-4-6-21(15-23)20-9-11-22(12-10-20)27(28,29)30/h4,6-15H,3,5,16-17H2,1-2H3,(H,33,34)
InChIKeyLRGPFBCSWCOXRN-UHFFFAOYSA-N
MW485.50 g/mol
LogP6.48
Rot. Bonds9

About 2-[4-[[N-butanoyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid

2-[4-[[N-butanoyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid (PubChem CID 18448320) has the molecular formula C27H26F3NO4 and a molecular weight of 485.50 g/mol. Its IUPAC name is 2-[4-[[N-butanoyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[N-butanoyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid
PubChem CID18448320
Molecular FormulaC27H26F3NO4
Molecular Weight485.50 g/mol
Exact Mass485.18
IUPAC Name2-[4-[[N-butanoyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid
SMILESCCCC(=O)N(Cc1ccc(OCC(=O)O)c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H26F3NO4/c1-3-5-25(32)31(16-19-8-13-24(18(2)14-19)35-17-26(33)34)23-7-4-6-21(15-23)20-9-11-22(12-10-20)27(28,29)30/h4,6-15H,3,5,16-17H2,1-2H3,(H,33,34)
InChIKeyLRGPFBCSWCOXRN-UHFFFAOYSA-N
XLogP6.48
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[N-butanoyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic 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-[[N-(2-cyclopropylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid
CID 18448360
2-[4-[[N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetate
CID 18448376
2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid
CID 11317226
2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524
ethyl 2-[4-[2-cyclopropylethyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetate
CID 58622892
2-[4-[[3-(4-methoxyphenyl)-5-phenylphenyl]methoxy]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[[3-naphthalen-2-yl-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid
CID 90915629
butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid
CID 142844394
2-[4-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 10411464
2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid
CID 10480651
2-[4-[3-(diethylaminomethyl)-5-[4-(trifluoromethyl)phenyl]indol-1-yl]sulfonyl-2-methylphenoxy]acetic acid
CID 58901940
2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methylsulfanyl]phenoxy]acetic acid
CID 10225983
2-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenoxy]acetic acid
CID 10113892

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N-butanoyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[N-butanoyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid (CID 18448320) is 2-[4-[[N-butanoyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[N-butanoyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[N-butanoyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid is CCCC(=O)N(Cc1ccc(OCC(=O)O)c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[4-[[N-butanoyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid?
The InChIKey is LRGPFBCSWCOXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO4/c1-3-5-25(32)31(16-19-8-13-24(18(2)14-19)35-17-26(33)34)23-7-4-6-21(15-23)20-9-11-22(12-10-20)27(28,29)30/h4,6-15H,3,5,16-17H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[[N-butanoyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid?
2-[4-[[N-butanoyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid has a molecular weight of 485.50 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N-butanoyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 18448320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).