2-[3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-phenylmethoxyphenyl]acetic acid

C33H30F3NO5 — CID 66605529

IUPAC2-[3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-phenylmethoxyphenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCc2ccccc2)c(-c2ccc(C(F)(F)F)cc2CNCCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C33H30F3NO5/c34-33(35,36)27-12-13-28(26(19-27)20-37-16-15-32(40)42-22-24-9-5-2-6-10-24)29-17-25(18-31(38)39)11-14-30(29)41-21-23-7-3-1-4-8-23/h1-14,17,19,37H,15-16,18,20-22H2,(H,38,39)
InChIKeyYQGMVBGNICZGTJ-UHFFFAOYSA-N
MW577.60 g/mol
LogP6.80
Rot. Bonds13

About 2-[3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-phenylmethoxyphenyl]acetic acid

2-[3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-phenylmethoxyphenyl]acetic acid (PubChem CID 66605529) has the molecular formula C33H30F3NO5 and a molecular weight of 577.60 g/mol. Its IUPAC name is 2-[3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-phenylmethoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-phenylmethoxyphenyl]acetic acid
PubChem CID66605529
Molecular FormulaC33H30F3NO5
Molecular Weight577.60 g/mol
Exact Mass577.21
IUPAC Name2-[3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-phenylmethoxyphenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCc2ccccc2)c(-c2ccc(C(F)(F)F)cc2CNCCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C33H30F3NO5/c34-33(35,36)27-12-13-28(26(19-27)20-37-16-15-32(40)42-22-24-9-5-2-6-10-24)29-17-25(18-31(38)39)11-14-30(29)41-21-23-7-3-1-4-8-23/h1-14,17,19,37H,15-16,18,20-22H2,(H,38,39)
InChIKeyYQGMVBGNICZGTJ-UHFFFAOYSA-N
XLogP6.80
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.60
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-fluoro-5-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 66607864
2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 68632775
ethyl 2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 66606832
2-[2-ethoxy-5-[2-[2-[(3-oxo-3-phenylmethoxypropyl)amino]ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 142785877
3-[2-[5-(carboxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid
CID 87355290
benzyl 3-[[5-carboxyoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]phenyl]methylamino]propanoate
CID 118619870
2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 142785796
2-[3-[2-[[[[benzyl(ethyl)amino]-hydroxymethyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 143845580
2-[3-[2-(methanesulfonamidomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 68719607
ethyl 2-[3-[2-[(benzylcarbamoylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 66606742
2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 56924865
2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 150791137

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-phenylmethoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-phenylmethoxyphenyl]acetic acid (CID 66605529) is 2-[3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-phenylmethoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-phenylmethoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-phenylmethoxyphenyl]acetic acid is O=C(O)Cc1ccc(OCc2ccccc2)c(-c2ccc(C(F)(F)F)cc2CNCCC(=O)OCc2ccccc2)c1.
What is the InChIKey of 2-[3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-phenylmethoxyphenyl]acetic acid?
The InChIKey is YQGMVBGNICZGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3NO5/c34-33(35,36)27-12-13-28(26(19-27)20-37-16-15-32(40)42-22-24-9-5-2-6-10-24)29-17-25(18-31(38)39)11-14-30(29)41-21-23-7-3-1-4-8-23/h1-14,17,19,37H,15-16,18,20-22H2,(H,38,39).
What are the key properties of 2-[3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-phenylmethoxyphenyl]acetic acid?
2-[3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-phenylmethoxyphenyl]acetic acid has a molecular weight of 577.60 g/mol, XLogP of 6.80, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-phenylmethoxyphenyl]acetic acid is sourced from PubChem (CID 66605529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).