2-[2-methyl-4-[[N-propyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid

C26H26F3NO3 — CID 18448280

IUPAC2-[2-methyl-4-[[N-propyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid
SMILESCCCN(Cc1ccc(OCC(=O)O)c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H26F3NO3/c1-3-13-30(16-19-7-12-24(18(2)14-19)33-17-25(31)32)23-6-4-5-21(15-23)20-8-10-22(11-9-20)26(27,28)29/h4-12,14-15H,3,13,16-17H2,1-2H3,(H,31,32)
InChIKeyRRCPLRUPTKQMHM-UHFFFAOYSA-N
MW457.49 g/mol
LogP6.56
Rot. Bonds9

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

2-[2-methyl-4-[[N-propyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid (PubChem CID 18448280) has the molecular formula C26H26F3NO3 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-[2-methyl-4-[[N-propyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[N-propyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid
PubChem CID18448280
Molecular FormulaC26H26F3NO3
Molecular Weight457.49 g/mol
Exact Mass457.19
IUPAC Name2-[2-methyl-4-[[N-propyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid
SMILESCCCN(Cc1ccc(OCC(=O)O)c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H26F3NO3/c1-3-13-30(16-19-7-12-24(18(2)14-19)33-17-25(31)32)23-6-4-5-21(15-23)20-8-10-22(11-9-20)26(27,28)29/h4-12,14-15H,3,13,16-17H2,1-2H3,(H,31,32)
InChIKeyRRCPLRUPTKQMHM-UHFFFAOYSA-N
XLogP6.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[2-Methyl-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 54580767
2-(4''-(N-methylmethylsulfonamido)-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 54585640
2-[2-Fluoro-4-[[3-(2-methylphenyl)phenyl]methylamino]phenoxy]acetic acid
CID 147146439
2-[2-Fluoro-4-[(3-phenylphenyl)methylamino]phenoxy]acetic acid
CID 153213696
2-[2-Fluoro-4-[[3-(2-fluorophenyl)phenyl]methylamino]phenoxy]acetic acid
CID 155535186
2-[2-Fluoro-4-[[3-(2-methoxyphenyl)phenyl]methylamino]phenoxy]acetic acid
CID 155541840
2-[2-Fluoro-4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]phenoxy]acetic acid
CID 155569585
US9249085, I(ag)
CID 89443554
US9249085, I(al)
CID 89443871
2-[2-Methyl-4-[3-methylbutyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid
CID 54586832
2-[3-[[4-[(4-Fluorophenyl)methoxy]-3-methylphenyl]methylamino]phenoxy]-2-methylpropanoic acid
CID 155558177
2-[3-[[2-Fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetic acid
CID 71515515

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[N-propyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[N-propyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid (CID 18448280) is 2-[2-methyl-4-[[N-propyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[N-propyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[N-propyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid is CCCN(Cc1ccc(OCC(=O)O)c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[2-methyl-4-[[N-propyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid?
The InChIKey is RRCPLRUPTKQMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO3/c1-3-13-30(16-19-7-12-24(18(2)14-19)33-17-25(31)32)23-6-4-5-21(15-23)20-8-10-22(11-9-20)26(27,28)29/h4-12,14-15H,3,13,16-17H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-methyl-4-[[N-propyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid?
2-[2-methyl-4-[[N-propyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid has a molecular weight of 457.49 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[N-propyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 18448280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).