2-[2-fluoro-5-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid

C26H23F4NO4 — CID 66607864

IUPAC2-[2-fluoro-5-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1cc(-c2ccc(C(F)(F)F)cc2CNCCC(=O)OCc2ccccc2)ccc1F
InChIInChI=1S/C26H23F4NO4/c27-23-9-6-18(12-19(23)14-24(32)33)22-8-7-21(26(28,29)30)13-20(22)15-31-11-10-25(34)35-16-17-4-2-1-3-5-17/h1-9,12-13,31H,10-11,14-16H2,(H,32,33)
InChIKeyBMJNPTKBFBPLIE-UHFFFAOYSA-N
MW489.47 g/mol
LogP5.36
Rot. Bonds10

About 2-[2-fluoro-5-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid

2-[2-fluoro-5-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 66607864) has the molecular formula C26H23F4NO4 and a molecular weight of 489.47 g/mol. Its IUPAC name is 2-[2-fluoro-5-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-5-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID66607864
Molecular FormulaC26H23F4NO4
Molecular Weight489.47 g/mol
Exact Mass489.16
IUPAC Name2-[2-fluoro-5-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1cc(-c2ccc(C(F)(F)F)cc2CNCCC(=O)OCc2ccccc2)ccc1F
InChIInChI=1S/C26H23F4NO4/c27-23-9-6-18(12-19(23)14-24(32)33)22-8-7-21(26(28,29)30)13-20(22)15-31-11-10-25(34)35-16-17-4-2-1-3-5-17/h1-9,12-13,31H,10-11,14-16H2,(H,32,33)
InChIKeyBMJNPTKBFBPLIE-UHFFFAOYSA-N
XLogP5.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-phenylmethoxyphenyl]acetic acid
CID 66605529
2-[2-ethoxy-5-[2-[2-[(3-oxo-3-phenylmethoxypropyl)amino]ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 142785877
methyl 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-fluorophenyl]acetate
CID 66607619
ethyl 2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 66606832
2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluorophenyl]acetic acid
CID 66607775
2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid
CID 87072391
2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 68632775
2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid
CID 163784607
CID 59270509
CID 59270509
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
ethyl 4-bromo-3-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]benzoate
CID 66604184
2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-2-(trifluoromethyl)phenyl]acetic acid
CID 58149252

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-5-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 66607864) is 2-[2-fluoro-5-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-5-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-5-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid is O=C(O)Cc1cc(-c2ccc(C(F)(F)F)cc2CNCCC(=O)OCc2ccccc2)ccc1F.
What is the InChIKey of 2-[2-fluoro-5-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is BMJNPTKBFBPLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4NO4/c27-23-9-6-18(12-19(23)14-24(32)33)22-8-7-21(26(28,29)30)13-20(22)15-31-11-10-25(34)35-16-17-4-2-1-3-5-17/h1-9,12-13,31H,10-11,14-16H2,(H,32,33).
What are the key properties of 2-[2-fluoro-5-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[2-fluoro-5-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 489.47 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 66607864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).