ethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]-2-(trifluoromethyl)benzoate

C24H26F3NO5 — CID 171990093

IUPACethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(CN(CC)C(=O)C(COC(C)=O)c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C24H26F3NO5/c1-4-28(22(30)20(15-33-16(3)29)18-9-7-6-8-10-18)14-17-11-12-19(23(31)32-5-2)21(13-17)24(25,26)27/h6-13,20H,4-5,14-15H2,1-3H3
InChIKeyYISGSFNMDXRWJD-UHFFFAOYSA-N
MW465.47 g/mol
LogP4.58
Rot. Bonds9

About ethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]-2-(trifluoromethyl)benzoate

ethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]-2-(trifluoromethyl)benzoate (PubChem CID 171990093) has the molecular formula C24H26F3NO5 and a molecular weight of 465.47 g/mol. Its IUPAC name is ethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]-2-(trifluoromethyl)benzoate
PubChem CID171990093
Molecular FormulaC24H26F3NO5
Molecular Weight465.47 g/mol
Exact Mass465.18
IUPAC Nameethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(CN(CC)C(=O)C(COC(C)=O)c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C24H26F3NO5/c1-4-28(22(30)20(15-33-16(3)29)18-9-7-6-8-10-18)14-17-11-12-19(23(31)32-5-2)21(13-17)24(25,26)27/h6-13,20H,4-5,14-15H2,1-3H3
InChIKeyYISGSFNMDXRWJD-UHFFFAOYSA-N
XLogP4.58
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzoate
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Methyl 4-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]benzoate
CID 51355167
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 3620055
ethyl 4-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzenecarboxylate
CID 5260631
Methyl 2-[4-[[[2-methyl-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate
CID 11495796
Benzoic acid, 2-((benzoyloxy)methyl)-, 1-(3-methoxy-3-oxopropyl)-2,2-dimethylhydrazide
CID 13670214
methyl 4-[(R)-[(1R,2R)-2-butylcyclopropyl]-[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate
CID 3247418
methyl 2-[4-[[[(2R)-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate
CID 11604201
[1-(3-Phenylpropanoyl)piperidin-3-yl]methyl 2-(trifluoromethyl)benzoate
CID 57399584
methyl 4-{[2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]methyl}benzenecarboxylate
CID 1486027
methyl 4-[[(1R,2R)-2-butylcyclopropyl]-[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate
CID 5771813
2-(Benzylcarbamoyl)prop-2-enyl 2,6-bis(trifluoromethyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]-2-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]-2-(trifluoromethyl)benzoate (CID 171990093) is ethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]-2-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]-2-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]-2-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(CN(CC)C(=O)C(COC(C)=O)c2ccccc2)cc1C(F)(F)F.
What is the InChIKey of ethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]-2-(trifluoromethyl)benzoate?
The InChIKey is YISGSFNMDXRWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO5/c1-4-28(22(30)20(15-33-16(3)29)18-9-7-6-8-10-18)14-17-11-12-19(23(31)32-5-2)21(13-17)24(25,26)27/h6-13,20H,4-5,14-15H2,1-3H3.
What are the key properties of ethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]-2-(trifluoromethyl)benzoate?
ethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]-2-(trifluoromethyl)benzoate has a molecular weight of 465.47 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 171990093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).