methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate

C18H16F3NO3 — CID 18797714

IUPACmethyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3NO3/c1-25-16(23)11-15(22-17(24)13-5-3-2-4-6-13)12-7-9-14(10-8-12)18(19,20)21/h2-10,15H,11H2,1H3,(H,22,24)
InChIKeyXFAPSXHVIOFLPH-UHFFFAOYSA-N
MW351.32 g/mol
LogP3.74
Rot. Bonds5

About methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate

methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 18797714) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID18797714
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Namemethyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3NO3/c1-25-16(23)11-15(22-17(24)13-5-3-2-4-6-13)12-7-9-14(10-8-12)18(19,20)21/h2-10,15H,11H2,1H3,(H,22,24)
InChIKeyXFAPSXHVIOFLPH-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 69400035
methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 52733979
methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate
CID 46637564
methyl 3-(4-acetylphenyl)-3-benzamidopropanoate
CID 18797721
methyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 120705825
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
methyl 3-phenyl-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate
CID 24532609
methyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 65235964
methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
methyl (3S)-3-(furan-3-carbonylamino)-3-phenylpropanoate
CID 41177012
methyl 3-isocyano-3-[4-(trifluoromethyl)phenyl]propanoate
CID 2759911
methyl 3-phenyl-3-[(3,4,5-triethoxybenzoyl)amino]propanoate
CID 46483385

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate (CID 18797714) is methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate is COC(=O)CC(NC(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is XFAPSXHVIOFLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-25-16(23)11-15(22-17(24)13-5-3-2-4-6-13)12-7-9-14(10-8-12)18(19,20)21/h2-10,15H,11H2,1H3,(H,22,24).
What are the key properties of methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate?
methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 351.32 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 18797714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).