2-[methyl-[3-phenyl-3-[3-[3-(trifluoromethyl)benzoyl]phenoxy]propyl]amino]acetic acid

C26H24F3NO4 — CID 18677910

IUPAC2-[methyl-[3-phenyl-3-[3-[3-(trifluoromethyl)benzoyl]phenoxy]propyl]amino]acetic acid
SMILESCN(CCC(Oc1cccc(C(=O)c2cccc(C(F)(F)F)c2)c1)c1ccccc1)CC(=O)O
InChIInChI=1S/C26H24F3NO4/c1-30(17-24(31)32)14-13-23(18-7-3-2-4-8-18)34-22-12-6-10-20(16-22)25(33)19-9-5-11-21(15-19)26(27,28)29/h2-12,15-16,23H,13-14,17H2,1H3,(H,31,32)
InChIKeyGVBMWDDOVZWUEI-UHFFFAOYSA-N
MW471.48 g/mol
LogP5.46
Rot. Bonds10

About 2-[methyl-[3-phenyl-3-[3-[3-(trifluoromethyl)benzoyl]phenoxy]propyl]amino]acetic acid

2-[methyl-[3-phenyl-3-[3-[3-(trifluoromethyl)benzoyl]phenoxy]propyl]amino]acetic acid (PubChem CID 18677910) has the molecular formula C26H24F3NO4 and a molecular weight of 471.48 g/mol. Its IUPAC name is 2-[methyl-[3-phenyl-3-[3-[3-(trifluoromethyl)benzoyl]phenoxy]propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[3-phenyl-3-[3-[3-(trifluoromethyl)benzoyl]phenoxy]propyl]amino]acetic acid
PubChem CID18677910
Molecular FormulaC26H24F3NO4
Molecular Weight471.48 g/mol
Exact Mass471.17
IUPAC Name2-[methyl-[3-phenyl-3-[3-[3-(trifluoromethyl)benzoyl]phenoxy]propyl]amino]acetic acid
SMILESCN(CCC(Oc1cccc(C(=O)c2cccc(C(F)(F)F)c2)c1)c1ccccc1)CC(=O)O
InChIInChI=1S/C26H24F3NO4/c1-30(17-24(31)32)14-13-23(18-7-3-2-4-8-18)34-22-12-6-10-20(16-22)25(33)19-9-5-11-21(15-19)26(27,28)29/h2-12,15-16,23H,13-14,17H2,1H3,(H,31,32)
InChIKeyGVBMWDDOVZWUEI-UHFFFAOYSA-N
XLogP5.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetic acid
CID 22679172
2-[[3-[4-(1,1-difluoroethyl)phenoxy]-3-phenylpropyl]-methylamino]acetic acid
CID 21301133
2-[[(3R)-3-(2-methoxyphenoxy)-3-phenylpropyl]-methylamino]acetic acid
CID 101120687
2-[[3-(4-fluorophenyl)-3-(4-methyl-3-phenoxyphenoxy)propyl]-methylamino]acetic acid
CID 22679241
2-(3-benzoylphenyl)-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]propanamide
CID 42633596
2-[[3-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid
CID 87965909
tetrakis(1-[4-[2-hydroxy-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propoxy]phenyl]ethanone);hydrate
CID 24848584
2-[4-(4-chlorobenzoyl)phenoxy]-N,2-dimethyl-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]propanamide
CID 59581884
lithium 2-[[(3S)-3-(3,4-dichlorophenoxy)-3-phenylpropyl]-methylamino]acetate
CID 101120665
ethyl 2-[methyl-(3-naphthalen-2-yloxy-3-phenylpropyl)amino]acetate
CID 21019935
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
ethyl 2-[[3-(4-methylphenoxy)-3-phenylpropyl]-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetate
CID 59941162

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-phenyl-3-[3-[3-(trifluoromethyl)benzoyl]phenoxy]propyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[3-phenyl-3-[3-[3-(trifluoromethyl)benzoyl]phenoxy]propyl]amino]acetic acid (CID 18677910) is 2-[methyl-[3-phenyl-3-[3-[3-(trifluoromethyl)benzoyl]phenoxy]propyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[3-phenyl-3-[3-[3-(trifluoromethyl)benzoyl]phenoxy]propyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[3-phenyl-3-[3-[3-(trifluoromethyl)benzoyl]phenoxy]propyl]amino]acetic acid is CN(CCC(Oc1cccc(C(=O)c2cccc(C(F)(F)F)c2)c1)c1ccccc1)CC(=O)O.
What is the InChIKey of 2-[methyl-[3-phenyl-3-[3-[3-(trifluoromethyl)benzoyl]phenoxy]propyl]amino]acetic acid?
The InChIKey is GVBMWDDOVZWUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO4/c1-30(17-24(31)32)14-13-23(18-7-3-2-4-8-18)34-22-12-6-10-20(16-22)25(33)19-9-5-11-21(15-19)26(27,28)29/h2-12,15-16,23H,13-14,17H2,1H3,(H,31,32).
What are the key properties of 2-[methyl-[3-phenyl-3-[3-[3-(trifluoromethyl)benzoyl]phenoxy]propyl]amino]acetic acid?
2-[methyl-[3-phenyl-3-[3-[3-(trifluoromethyl)benzoyl]phenoxy]propyl]amino]acetic acid has a molecular weight of 471.48 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-phenyl-3-[3-[3-(trifluoromethyl)benzoyl]phenoxy]propyl]amino]acetic acid is sourced from PubChem (CID 18677910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).