2-[3-[2-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid

C25H24F3NO4 — CID 67105386

IUPAC2-[3-[2-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid
SMILESC[C@H](NCc1cc(C(F)(F)F)ccc1Oc1cccc(CC(=O)O)c1)[C@@H](O)c1ccccc1
InChIInChI=1S/C25H24F3NO4/c1-16(24(32)18-7-3-2-4-8-18)29-15-19-14-20(25(26,27)28)10-11-22(19)33-21-9-5-6-17(12-21)13-23(30)31/h2-12,14,16,24,29,32H,13,15H2,1H3,(H,30,31)/t16-,24+/m0/s1
InChIKeyRPTQJXZEZPCEIS-UPCLLVRISA-N
MW459.46 g/mol
LogP5.34
Rot. Bonds9

About 2-[3-[2-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid

2-[3-[2-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid (PubChem CID 67105386) has the molecular formula C25H24F3NO4 and a molecular weight of 459.46 g/mol. Its IUPAC name is 2-[3-[2-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid
PubChem CID67105386
Molecular FormulaC25H24F3NO4
Molecular Weight459.46 g/mol
Exact Mass459.17
IUPAC Name2-[3-[2-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid
SMILESC[C@H](NCc1cc(C(F)(F)F)ccc1Oc1cccc(CC(=O)O)c1)[C@@H](O)c1ccccc1
InChIInChI=1S/C25H24F3NO4/c1-16(24(32)18-7-3-2-4-8-18)29-15-19-14-20(25(26,27)28)10-11-22(19)33-21-9-5-6-17(12-21)13-23(30)31/h2-12,14,16,24,29,32H,13,15H2,1H3,(H,30,31)/t16-,24+/m0/s1
InChIKeyRPTQJXZEZPCEIS-UPCLLVRISA-N
XLogP5.34
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[3-[2-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid with MolForge

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Related Compounds

methyl 2-[3-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
CID 58288530
2-[3-[2-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 44539342
methyl 2-[3-[4-bromo-2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]phenoxy]phenyl]acetate
CID 58237565
2-[3-[2-[[[[benzyl(ethyl)amino]-hydroxymethyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 143845580
2-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid
CID 59803462
2-[3-(1,1-difluoro-2-methylpropoxy)phenyl]acetic acid
CID 70526950
3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 68675820
2-[3-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid
CID 11154941
2-phenyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 65431890
2-[3-(2-phenylpropan-2-yloxy)phenyl]acetic acid
CID 69488903
2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid
CID 44539529
1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propan-1-ol
CID 87791926

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid (CID 67105386) is 2-[3-[2-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid is C[C@H](NCc1cc(C(F)(F)F)ccc1Oc1cccc(CC(=O)O)c1)[C@@H](O)c1ccccc1.
What is the InChIKey of 2-[3-[2-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid?
The InChIKey is RPTQJXZEZPCEIS-UPCLLVRISA-N. The full InChI is InChI=1S/C25H24F3NO4/c1-16(24(32)18-7-3-2-4-8-18)29-15-19-14-20(25(26,27)28)10-11-22(19)33-21-9-5-6-17(12-21)13-23(30)31/h2-12,14,16,24,29,32H,13,15H2,1H3,(H,30,31)/t16-,24+/m0/s1.
What are the key properties of 2-[3-[2-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid?
2-[3-[2-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid has a molecular weight of 459.46 g/mol, XLogP of 5.34, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 67105386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).