3-hydroxy-2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid

C26H26F3NO3 — CID 150111980

IUPAC3-hydroxy-2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESCc1c(CCc2cc(CNC(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C26H26F3NO3/c1-17-19(8-5-9-22(17)20-6-3-2-4-7-20)11-12-21-14-18(10-13-23(21)26(27,28)29)15-30-24(16-31)25(32)33/h2-10,13-14,24,30-31H,11-12,15-16H2,1H3,(H,32,33)
InChIKeyDXLJHRBVTXPDAX-UHFFFAOYSA-N
MW457.49 g/mol
LogP5.00
Rot. Bonds9

About 3-hydroxy-2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid

3-hydroxy-2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid (PubChem CID 150111980) has the molecular formula C26H26F3NO3 and a molecular weight of 457.49 g/mol. Its IUPAC name is 3-hydroxy-2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
PubChem CID150111980
Molecular FormulaC26H26F3NO3
Molecular Weight457.49 g/mol
Exact Mass457.19
IUPAC Name3-hydroxy-2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESCc1c(CCc2cc(CNC(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C26H26F3NO3/c1-17-19(8-5-9-22(17)20-6-3-2-4-7-20)11-12-21-14-18(10-13-23(21)26(27,28)29)15-30-24(16-31)25(32)33/h2-10,13-14,24,30-31H,11-12,15-16H2,1H3,(H,32,33)
InChIKeyDXLJHRBVTXPDAX-UHFFFAOYSA-N
XLogP5.00
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-N-[[2-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534708
1-benzyl-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534730
1-benzyl-N-[[4-[3-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534744
2-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethylamino]acetic acid
CID 147608106
(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 147980044
(2R)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 147980045
2-[[3-[2-(2-Methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 149456471
2-[[3-[(E)-2-[3-(4-fluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 149621262
3-hydroxy-2-(hydroxymethyl)-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 149838076
2-[[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 151394079
2-[[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 151979180
(2S)-2-[[3-[(E)-2-(2-fluoro-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 152016073

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid (CID 150111980) is 3-hydroxy-2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid is Cc1c(CCc2cc(CNC(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccccc1.
What is the InChIKey of 3-hydroxy-2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The InChIKey is DXLJHRBVTXPDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO3/c1-17-19(8-5-9-22(17)20-6-3-2-4-7-20)11-12-21-14-18(10-13-23(21)26(27,28)29)15-30-24(16-31)25(32)33/h2-10,13-14,24,30-31H,11-12,15-16H2,1H3,(H,32,33).
What are the key properties of 3-hydroxy-2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
3-hydroxy-2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid has a molecular weight of 457.49 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 150111980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).