acetylene;1-fluoro-3-[(1R)-1-(4-fluorophenyl)-2-phenylethyl]-5-(trifluoromethyl)benzene;(2S)-4,4,4-trifluoro-2-hydroxybutanamide

C27H23F8NO2 — CID 143472103

IUPACacetylene;1-fluoro-3-[(1R)-1-(4-fluorophenyl)-2-phenylethyl]-5-(trifluoromethyl)benzene;(2S)-4,4,4-trifluoro-2-hydroxybutanamide
SMILESC#C.Fc1ccc([C@@H](Cc2ccccc2)c2cc(F)cc(C(F)(F)F)c2)cc1.NC(=O)[C@@H](O)CC(F)(F)F
InChIInChI=1S/C21H15F5.C4H6F3NO2.C2H2/c22-18-8-6-15(7-9-18)20(10-14-4-2-1-3-5-14)16-11-17(21(24,25)26)13-19(23)12-16;5-4(6,7)1-2(9)3(8)10;1-2/h1-9,11-13,20H,10H2;2,9H,1H2,(H2,8,10);1-2H/t20-;2-;/m10./s1
InChIKeyVUSYKKXOUBCJIO-VFLKZAPWSA-N
MW545.47 g/mol
LogP6.39
Rot. Bonds6

About acetylene;1-fluoro-3-[(1R)-1-(4-fluorophenyl)-2-phenylethyl]-5-(trifluoromethyl)benzene;(2S)-4,4,4-trifluoro-2-hydroxybutanamide

acetylene;1-fluoro-3-[(1R)-1-(4-fluorophenyl)-2-phenylethyl]-5-(trifluoromethyl)benzene;(2S)-4,4,4-trifluoro-2-hydroxybutanamide (PubChem CID 143472103) has the molecular formula C27H23F8NO2 and a molecular weight of 545.47 g/mol. Its IUPAC name is acetylene;1-fluoro-3-[(1R)-1-(4-fluorophenyl)-2-phenylethyl]-5-(trifluoromethyl)benzene;(2S)-4,4,4-trifluoro-2-hydroxybutanamide.

Molecular Properties

Compound Nameacetylene;1-fluoro-3-[(1R)-1-(4-fluorophenyl)-2-phenylethyl]-5-(trifluoromethyl)benzene;(2S)-4,4,4-trifluoro-2-hydroxybutanamide
PubChem CID143472103
Molecular FormulaC27H23F8NO2
Molecular Weight545.47 g/mol
Exact Mass545.16
IUPAC Nameacetylene;1-fluoro-3-[(1R)-1-(4-fluorophenyl)-2-phenylethyl]-5-(trifluoromethyl)benzene;(2S)-4,4,4-trifluoro-2-hydroxybutanamide
SMILESC#C.Fc1ccc([C@@H](Cc2ccccc2)c2cc(F)cc(C(F)(F)F)c2)cc1.NC(=O)[C@@H](O)CC(F)(F)F
InChIInChI=1S/C21H15F5.C4H6F3NO2.C2H2/c22-18-8-6-15(7-9-18)20(10-14-4-2-1-3-5-14)16-11-17(21(24,25)26)13-19(23)12-16;5-4(6,7)1-2(9)3(8)10;1-2/h1-9,11-13,20H,10H2;2,9H,1H2,(H2,8,10);1-2H/t20-;2-;/m10./s1
InChIKeyVUSYKKXOUBCJIO-VFLKZAPWSA-N
XLogP6.39
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.47
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze acetylene;1-fluoro-3-[(1R)-1-(4-fluorophenyl)-2-phenylethyl]-5-(trifluoromethyl)benzene;(2S)-4,4,4-trifluoro-2-hydroxybutanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetylene;1-fluoro-3-[(1R)-1-(4-fluorophenyl)-2-phenylethyl]-5-(trifluoromethyl)benzene;(2S)-4,4,4-trifluoro-2-hydroxybutanamide?
The IUPAC name of acetylene;1-fluoro-3-[(1R)-1-(4-fluorophenyl)-2-phenylethyl]-5-(trifluoromethyl)benzene;(2S)-4,4,4-trifluoro-2-hydroxybutanamide (CID 143472103) is acetylene;1-fluoro-3-[(1R)-1-(4-fluorophenyl)-2-phenylethyl]-5-(trifluoromethyl)benzene;(2S)-4,4,4-trifluoro-2-hydroxybutanamide.
What is the SMILES notation for acetylene;1-fluoro-3-[(1R)-1-(4-fluorophenyl)-2-phenylethyl]-5-(trifluoromethyl)benzene;(2S)-4,4,4-trifluoro-2-hydroxybutanamide?
The canonical SMILES for acetylene;1-fluoro-3-[(1R)-1-(4-fluorophenyl)-2-phenylethyl]-5-(trifluoromethyl)benzene;(2S)-4,4,4-trifluoro-2-hydroxybutanamide is C#C.Fc1ccc([C@@H](Cc2ccccc2)c2cc(F)cc(C(F)(F)F)c2)cc1.NC(=O)[C@@H](O)CC(F)(F)F.
What is the InChIKey of acetylene;1-fluoro-3-[(1R)-1-(4-fluorophenyl)-2-phenylethyl]-5-(trifluoromethyl)benzene;(2S)-4,4,4-trifluoro-2-hydroxybutanamide?
The InChIKey is VUSYKKXOUBCJIO-VFLKZAPWSA-N. The full InChI is InChI=1S/C21H15F5.C4H6F3NO2.C2H2/c22-18-8-6-15(7-9-18)20(10-14-4-2-1-3-5-14)16-11-17(21(24,25)26)13-19(23)12-16;5-4(6,7)1-2(9)3(8)10;1-2/h1-9,11-13,20H,10H2;2,9H,1H2,(H2,8,10);1-2H/t20-;2-;/m10./s1.
What are the key properties of acetylene;1-fluoro-3-[(1R)-1-(4-fluorophenyl)-2-phenylethyl]-5-(trifluoromethyl)benzene;(2S)-4,4,4-trifluoro-2-hydroxybutanamide?
acetylene;1-fluoro-3-[(1R)-1-(4-fluorophenyl)-2-phenylethyl]-5-(trifluoromethyl)benzene;(2S)-4,4,4-trifluoro-2-hydroxybutanamide has a molecular weight of 545.47 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-fluoro-3-[(1R)-1-(4-fluorophenyl)-2-phenylethyl]-5-(trifluoromethyl)benzene;(2S)-4,4,4-trifluoro-2-hydroxybutanamide is sourced from PubChem (CID 143472103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).