3-[4-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-5-methylphenoxy]-2-methylphenyl]propanoic acid

C26H23F4NO4 — CID 58853599

IUPAC3-[4-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-5-methylphenoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(CNC(=O)c2ccc(C(F)(F)F)cc2F)cc(Oc2ccc(CCC(=O)O)c(C)c2)c1
InChIInChI=1S/C26H23F4NO4/c1-15-9-17(14-31-25(34)22-7-5-19(13-23(22)27)26(28,29)30)12-21(10-15)35-20-6-3-18(16(2)11-20)4-8-24(32)33/h3,5-7,9-13H,4,8,14H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyIHAWPHNQFODQAP-UHFFFAOYSA-N
MW489.47 g/mol
LogP6.20
Rot. Bonds8

About 3-[4-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-5-methylphenoxy]-2-methylphenyl]propanoic acid

3-[4-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-5-methylphenoxy]-2-methylphenyl]propanoic acid (PubChem CID 58853599) has the molecular formula C26H23F4NO4 and a molecular weight of 489.47 g/mol. Its IUPAC name is 3-[4-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-5-methylphenoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-5-methylphenoxy]-2-methylphenyl]propanoic acid
PubChem CID58853599
Molecular FormulaC26H23F4NO4
Molecular Weight489.47 g/mol
Exact Mass489.16
IUPAC Name3-[4-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-5-methylphenoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(CNC(=O)c2ccc(C(F)(F)F)cc2F)cc(Oc2ccc(CCC(=O)O)c(C)c2)c1
InChIInChI=1S/C26H23F4NO4/c1-15-9-17(14-31-25(34)22-7-5-19(13-23(22)27)26(28,29)30)12-21(10-15)35-20-6-3-18(16(2)11-20)4-8-24(32)33/h3,5-7,9-13H,4,8,14H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyIHAWPHNQFODQAP-UHFFFAOYSA-N
XLogP6.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-ethyl-4-[3-fluoro-5-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid
CID 58853748
3-[4-[3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid
CID 58853614
3-[2-methyl-4-[2-[2-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]phenyl]propanoic acid
CID 58853567
3-[2-methyl-4-[3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]phenyl]propanoic acid
CID 58853811
3-[2-methyl-4-[3-methyl-5-[2-pyridin-2-yloxy-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid
CID 11386886
3-[4-[3-[[[4-(difluoromethyl)-2-methylbenzoyl]amino]methyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid
CID 143058784
3-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid
CID 11477172
2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853641
3-[4-[3-[[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid
CID 58853595
3-[4-[3-[[(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid
CID 58853701
3-[2-methyl-4-[3-[2-phenylethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]phenyl]propanoic acid
CID 58853540
2-fluoro-5-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]-4-methylbenzoic acid
CID 59218976

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-5-methylphenoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-5-methylphenoxy]-2-methylphenyl]propanoic acid (CID 58853599) is 3-[4-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-5-methylphenoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-5-methylphenoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-5-methylphenoxy]-2-methylphenyl]propanoic acid is Cc1cc(CNC(=O)c2ccc(C(F)(F)F)cc2F)cc(Oc2ccc(CCC(=O)O)c(C)c2)c1.
What is the InChIKey of 3-[4-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-5-methylphenoxy]-2-methylphenyl]propanoic acid?
The InChIKey is IHAWPHNQFODQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4NO4/c1-15-9-17(14-31-25(34)22-7-5-19(13-23(22)27)26(28,29)30)12-21(10-15)35-20-6-3-18(16(2)11-20)4-8-24(32)33/h3,5-7,9-13H,4,8,14H2,1-2H3,(H,31,34)(H,32,33).
What are the key properties of 3-[4-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-5-methylphenoxy]-2-methylphenyl]propanoic acid?
3-[4-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-5-methylphenoxy]-2-methylphenyl]propanoic acid has a molecular weight of 489.47 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-5-methylphenoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 58853599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).