methyl 3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate

C18H16F3NO3 — CID 531494

IUPACmethyl 3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO3/c1-25-17(24)15(10-12-6-3-2-4-7-12)22-16(23)13-8-5-9-14(11-13)18(19,20)21/h2-9,11,15H,10H2,1H3,(H,22,23)
InChIKeyNJOHCJJTABIYRI-UHFFFAOYSA-N
MW351.32 g/mol
LogP3.22
Rot. Bonds5

About methyl 3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate

methyl 3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 531494) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is methyl 3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate
PubChem CID531494
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Namemethyl 3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO3/c1-25-17(24)15(10-12-6-3-2-4-7-12)22-16(23)13-8-5-9-14(11-13)18(19,20)21/h2-9,11,15H,10H2,1H3,(H,22,23)
InChIKeyNJOHCJJTABIYRI-UHFFFAOYSA-N
XLogP3.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The IUPAC name of methyl 3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate (CID 531494) is methyl 3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate is COC(=O)C(Cc1ccccc1)NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The InChIKey is NJOHCJJTABIYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-25-17(24)15(10-12-6-3-2-4-7-12)22-16(23)13-8-5-9-14(11-13)18(19,20)21/h2-9,11,15H,10H2,1H3,(H,22,23).
What are the key properties of methyl 3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
methyl 3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 351.32 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 531494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).