methyl 3-[3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynoylamino]benzoate

C24H16F3NO3 — CID 169162649

IUPACmethyl 3-[3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C#Cc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C24H16F3NO3/c1-31-23(30)18-8-5-9-19(15-18)28-22(29)13-11-16-10-12-20(17-6-3-2-4-7-17)21(14-16)24(25,26)27/h2-10,12,14-15H,1H3,(H,28,29)
InChIKeyXHLQHFVLGVLYOF-UHFFFAOYSA-N
MW423.39 g/mol
LogP5.15
Rot. Bonds3

About methyl 3-[3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynoylamino]benzoate

methyl 3-[3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynoylamino]benzoate (PubChem CID 169162649) has the molecular formula C24H16F3NO3 and a molecular weight of 423.39 g/mol. Its IUPAC name is methyl 3-[3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynoylamino]benzoate
PubChem CID169162649
Molecular FormulaC24H16F3NO3
Molecular Weight423.39 g/mol
Exact Mass423.11
IUPAC Namemethyl 3-[3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C#Cc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C24H16F3NO3/c1-31-23(30)18-8-5-9-19(15-18)28-22(29)13-11-16-10-12-20(17-6-3-2-4-7-17)21(14-16)24(25,26)27/h2-10,12,14-15H,1H3,(H,28,29)
InChIKeyXHLQHFVLGVLYOF-UHFFFAOYSA-N
XLogP5.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.39
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-oxoethyl)-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 170672306
methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155
N-(2-methylsulfanylethyl)-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 169162550
methyl 3-[(4-methoxy-3-phenylbenzoyl)amino]benzoate
CID 110424178
N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 170672232
methyl 3-[(2-anilino-2-oxoacetyl)amino]benzoate
CID 108986708
methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 108992359
1-[4-phenyl-3-(trifluoromethyl)phenyl]ethanone
CID 118411799
3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynal
CID 169162699
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
methyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate
CID 70838890
methyl 3-[(2,2-difluoroacetyl)amino]benzoate
CID 103600805

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynoylamino]benzoate?
The IUPAC name of methyl 3-[3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynoylamino]benzoate (CID 169162649) is methyl 3-[3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynoylamino]benzoate.
What is the SMILES notation for methyl 3-[3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynoylamino]benzoate?
The canonical SMILES for methyl 3-[3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynoylamino]benzoate is COC(=O)c1cccc(NC(=O)C#Cc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c1.
What is the InChIKey of methyl 3-[3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynoylamino]benzoate?
The InChIKey is XHLQHFVLGVLYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3NO3/c1-31-23(30)18-8-5-9-19(15-18)28-22(29)13-11-16-10-12-20(17-6-3-2-4-7-17)21(14-16)24(25,26)27/h2-10,12,14-15H,1H3,(H,28,29).
What are the key properties of methyl 3-[3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynoylamino]benzoate?
methyl 3-[3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynoylamino]benzoate has a molecular weight of 423.39 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynoylamino]benzoate is sourced from PubChem (CID 169162649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).