2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid

C27H25F4NO5 — CID 58853641

IUPAC2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(Oc2cccc(CCNC(=O)c3ccc(C(F)(F)F)cc3F)c2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H25F4NO5/c1-16-13-20(8-10-23(16)37-26(2,3)25(34)35)36-19-6-4-5-17(14-19)11-12-32-24(33)21-9-7-18(15-22(21)28)27(29,30)31/h4-10,13-15H,11-12H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyXJQOIJIDDHQJIS-UHFFFAOYSA-N
MW519.49 g/mol
LogP6.16
Rot. Bonds9

About 2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 58853641) has the molecular formula C27H25F4NO5 and a molecular weight of 519.49 g/mol. Its IUPAC name is 2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID58853641
Molecular FormulaC27H25F4NO5
Molecular Weight519.49 g/mol
Exact Mass519.17
IUPAC Name2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(Oc2cccc(CCNC(=O)c3ccc(C(F)(F)F)cc3F)c2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H25F4NO5/c1-16-13-20(8-10-23(16)37-26(2,3)25(34)35)36-19-6-4-5-17(14-19)11-12-32-24(33)21-9-7-18(15-22(21)28)27(29,30)31/h4-10,13-15H,11-12H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyXJQOIJIDDHQJIS-UHFFFAOYSA-N
XLogP6.16
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.49
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[3-[[methylsulfanyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid
CID 89364931
2-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid
CID 58853682
2-[4-[3-[[[4-(1,1-difluoroethyl)-2-methoxybenzoyl]amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 143058601
2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid
CID 69115845
ethyl 2-methyl-2-[2-methyl-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]phenoxy]propanoate
CID 58853697
2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 141132168
3-[2-methyl-4-[3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]phenyl]propanoic acid
CID 58853811
3-[4-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-5-methylphenoxy]-2-methylphenyl]propanoic acid
CID 58853599
3-[4-[3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid
CID 58853614
2-[4-[3-[2-(4-methoxyphenyl)ethyl-(2-phenylethyl)carbamoyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853612
3-[2-methyl-4-[2-[2-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]phenyl]propanoic acid
CID 58853567

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid (CID 58853641) is 2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(Oc2cccc(CCNC(=O)c3ccc(C(F)(F)F)cc3F)c2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is XJQOIJIDDHQJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4NO5/c1-16-13-20(8-10-23(16)37-26(2,3)25(34)35)36-19-6-4-5-17(14-19)11-12-32-24(33)21-9-7-18(15-22(21)28)27(29,30)31/h4-10,13-15H,11-12H2,1-3H3,(H,32,33)(H,34,35).
What are the key properties of 2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 519.49 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 58853641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).