2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanediamide

C15H18F3N3O5 — CID 51131042

IUPAC2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanediamide
SMILESCOc1cc(CCC(=O)NC(C(N)=O)C(N)=O)ccc1OCC(F)(F)F
InChIInChI=1S/C15H18F3N3O5/c1-25-10-6-8(2-4-9(10)26-7-15(16,17)18)3-5-11(22)21-12(13(19)23)14(20)24/h2,4,6,12H,3,5,7H2,1H3,(H2,19,23)(H2,20,24)(H,21,22)
InChIKeyIZNBUKZFKROING-UHFFFAOYSA-N
MW377.32 g/mol
LogP0.02
Rot. Bonds9

About 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanediamide

2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanediamide (PubChem CID 51131042) has the molecular formula C15H18F3N3O5 and a molecular weight of 377.32 g/mol. Its IUPAC name is 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanediamide.

Molecular Properties

Compound Name2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanediamide
PubChem CID51131042
Molecular FormulaC15H18F3N3O5
Molecular Weight377.32 g/mol
Exact Mass377.12
IUPAC Name2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanediamide
SMILESCOc1cc(CCC(=O)NC(C(N)=O)C(N)=O)ccc1OCC(F)(F)F
InChIInChI=1S/C15H18F3N3O5/c1-25-10-6-8(2-4-9(10)26-7-15(16,17)18)3-5-11(22)21-12(13(19)23)14(20)24/h2,4,6,12H,3,5,7H2,1H3,(H2,19,23)(H2,20,24)(H,21,22)
InChIKeyIZNBUKZFKROING-UHFFFAOYSA-N
XLogP0.02
TPSA133.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-methoxy-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 47091604
(2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoic acid
CID 97234320
ethyl (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoate
CID 52507615
3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 47091557
1-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]cyclopentane-1-carboxylic acid
CID 119176805
3-(3,4-dimethoxyphenyl)-N-propan-2-ylpropanamide
CID 19220709
N-(5-amino-2-methylphenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide;hydrochloride
CID 120568721
2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-methylpentanamide
CID 78773055
N-(4-methoxy-3-pyridinyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 60615637
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 51492377
2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]-N-(2-methylpropyl)benzamide
CID 60615607
3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]propanamide
CID 52532296

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanediamide?
The IUPAC name of 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanediamide (CID 51131042) is 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanediamide.
What is the SMILES notation for 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanediamide?
The canonical SMILES for 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanediamide is COc1cc(CCC(=O)NC(C(N)=O)C(N)=O)ccc1OCC(F)(F)F.
What is the InChIKey of 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanediamide?
The InChIKey is IZNBUKZFKROING-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O5/c1-25-10-6-8(2-4-9(10)26-7-15(16,17)18)3-5-11(22)21-12(13(19)23)14(20)24/h2,4,6,12H,3,5,7H2,1H3,(H2,19,23)(H2,20,24)(H,21,22).
What are the key properties of 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanediamide?
2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanediamide has a molecular weight of 377.32 g/mol, XLogP of 0.02, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanediamide is sourced from PubChem (CID 51131042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).