2-oxo-2-[1-phenylnon-5-ynyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

C25H26F3NO3 — CID 69000901

IUPAC2-oxo-2-[1-phenylnon-5-ynyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCCCC#CCCCC(c1ccccc1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)C(=O)O
InChIInChI=1S/C25H26F3NO3/c1-2-3-4-5-6-10-13-22(20-11-8-7-9-12-20)29(23(30)24(31)32)18-19-14-16-21(17-15-19)25(26,27)28/h7-9,11-12,14-17,22H,2-3,6,10,13,18H2,1H3,(H,31,32)
InChIKeySBPSVGLUQMBSFQ-UHFFFAOYSA-N
MW445.48 g/mol
LogP5.83
Rot. Bonds8

About 2-oxo-2-[1-phenylnon-5-ynyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

2-oxo-2-[1-phenylnon-5-ynyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 69000901) has the molecular formula C25H26F3NO3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-oxo-2-[1-phenylnon-5-ynyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[1-phenylnon-5-ynyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
PubChem CID69000901
Molecular FormulaC25H26F3NO3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name2-oxo-2-[1-phenylnon-5-ynyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCCCC#CCCCC(c1ccccc1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)C(=O)O
InChIInChI=1S/C25H26F3NO3/c1-2-3-4-5-6-10-13-22(20-11-8-7-9-12-20)29(23(30)24(31)32)18-19-14-16-21(17-15-19)25(26,27)28/h7-9,11-12,14-17,22H,2-3,6,10,13,18H2,1H3,(H,31,32)
InChIKeySBPSVGLUQMBSFQ-UHFFFAOYSA-N
XLogP5.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-oxo-2-[1-phenylnon-5-ynyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-oct-1-ynylphenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
CID 67187816
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]butyl]amino]-2-oxoacetic acid
CID 67189051
2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
CID 67188561
2-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
CID 67186858
2-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid;2-[[4-(11-hydroxyundecyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 159476304
N-[2-(dimethylamino)-2-phenylethyl]-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 112800287
2-[[4-(11-methoxy-11-oxoundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 10289498
(2S)-N-(ethylcarbamoyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-phenylacetamide
CID 8595597
2-oxo-2-[[4-(tridecanoylamino)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 10152904
3-(3-chlorophenyl)-1-(1-phenylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 42696051
N-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]butanamide
CID 11748505
2-hydroxy-5-[1-phenylundec-5-ynyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 77490735

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[1-phenylnon-5-ynyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-oxo-2-[1-phenylnon-5-ynyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 69000901) is 2-oxo-2-[1-phenylnon-5-ynyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-oxo-2-[1-phenylnon-5-ynyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-oxo-2-[1-phenylnon-5-ynyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is CCCC#CCCCC(c1ccccc1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)C(=O)O.
What is the InChIKey of 2-oxo-2-[1-phenylnon-5-ynyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is SBPSVGLUQMBSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO3/c1-2-3-4-5-6-10-13-22(20-11-8-7-9-12-20)29(23(30)24(31)32)18-19-14-16-21(17-15-19)25(26,27)28/h7-9,11-12,14-17,22H,2-3,6,10,13,18H2,1H3,(H,31,32).
What are the key properties of 2-oxo-2-[1-phenylnon-5-ynyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
2-oxo-2-[1-phenylnon-5-ynyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 445.48 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[1-phenylnon-5-ynyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 69000901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).