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

C26H25F3N2O4 — CID 87416198

IUPAC2-hydroxy-3-[[4-[2-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid
SMILESO=C(O)C(O)CNCc1ccc(CC=NOCc2ccc(-c3ccccc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H25F3N2O4/c27-26(28,29)23-14-20(10-11-22(23)21-4-2-1-3-5-21)17-35-31-13-12-18-6-8-19(9-7-18)15-30-16-24(32)25(33)34/h1-11,13-14,24,30,32H,12,15-17H2,(H,33,34)
InChIKeyHFVGHORFUYTMFP-UHFFFAOYSA-N
MW486.49 g/mol
LogP4.65
Rot. Bonds11

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

2-hydroxy-3-[[4-[2-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid (PubChem CID 87416198) has the molecular formula C26H25F3N2O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is 2-hydroxy-3-[[4-[2-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[[4-[2-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid
PubChem CID87416198
Molecular FormulaC26H25F3N2O4
Molecular Weight486.49 g/mol
Exact Mass486.18
IUPAC Name2-hydroxy-3-[[4-[2-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid
SMILESO=C(O)C(O)CNCc1ccc(CC=NOCc2ccc(-c3ccccc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H25F3N2O4/c27-26(28,29)23-14-20(10-11-22(23)21-4-2-1-3-5-21)17-35-31-13-12-18-6-8-19(9-7-18)15-30-16-24(32)25(33)34/h1-11,13-14,24,30,32H,12,15-17H2,(H,33,34)
InChIKeyHFVGHORFUYTMFP-UHFFFAOYSA-N
XLogP4.65
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methanol
CID 87710316
3-[[4-[2-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid
CID 87416150
2-[4-phenyl-3-(trifluoromethyl)phenyl]acetate
CID 152563260
3-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid
CID 87416097
3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-hydroxypropanamide
CID 106171272
(2S)-2-amino-3-[4-phenyl-3-(trifluoromethyl)phenyl]-N-propan-2-ylpropanamide
CID 126622264
(2R)-2-(methylamino)-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid
CID 140545443
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol
CID 118411149
(2R)-3-(benzylamino)-1,1,1-trifluoropropan-2-ol
CID 1477381
4-[(3-fluorophenyl)methoxy]-1-phenyl-2-(trifluoromethyl)benzene
CID 141169657
(1R)-2-(benzylamino)-1-[2-(trifluoromethyl)phenyl]ethanol
CID 94190174
(2S)-3-[(4-phenylphenyl)methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58717904

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[4-[2-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid?
The IUPAC name of 2-hydroxy-3-[[4-[2-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid (CID 87416198) is 2-hydroxy-3-[[4-[2-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 2-hydroxy-3-[[4-[2-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 2-hydroxy-3-[[4-[2-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid is O=C(O)C(O)CNCc1ccc(CC=NOCc2ccc(-c3ccccc3)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-hydroxy-3-[[4-[2-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid?
The InChIKey is HFVGHORFUYTMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O4/c27-26(28,29)23-14-20(10-11-22(23)21-4-2-1-3-5-21)17-35-31-13-12-18-6-8-19(9-7-18)15-30-16-24(32)25(33)34/h1-11,13-14,24,30,32H,12,15-17H2,(H,33,34).
What are the key properties of 2-hydroxy-3-[[4-[2-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid?
2-hydroxy-3-[[4-[2-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid has a molecular weight of 486.49 g/mol, XLogP of 4.65, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[4-[2-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 87416198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).