5-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide

C15H15F3N2O3 — CID 87082388

IUPAC5-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide
SMILESNC(=O)CCC#Cc1cccc(OCCNC(=O)C(F)(F)F)c1
InChIInChI=1S/C15H15F3N2O3/c16-15(17,18)14(22)20-8-9-23-12-6-3-5-11(10-12)4-1-2-7-13(19)21/h3,5-6,10H,2,7-9H2,(H2,19,21)(H,20,22)
InChIKeyXHVPJLZFBBYGCR-UHFFFAOYSA-N
MW328.29 g/mol
LogP1.36
Rot. Bonds6

About 5-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide

5-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide (PubChem CID 87082388) has the molecular formula C15H15F3N2O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is 5-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide.

Molecular Properties

Compound Name5-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide
PubChem CID87082388
Molecular FormulaC15H15F3N2O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Name5-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide
SMILESNC(=O)CCC#Cc1cccc(OCCNC(=O)C(F)(F)F)c1
InChIInChI=1S/C15H15F3N2O3/c16-15(17,18)14(22)20-8-9-23-12-6-3-5-11(10-12)4-1-2-7-13(19)21/h3,5-6,10H,2,7-9H2,(H2,19,21)(H,20,22)
InChIKeyXHVPJLZFBBYGCR-UHFFFAOYSA-N
XLogP1.36
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-methylhex-1-ynyl)phenoxy]ethyl]acetamide
CID 87082531
2-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide
CID 141438615
N-[2-[4-(aminomethyl)phenoxy]ethyl]-2,2,2-trifluoroacetamide;hydrochloride
CID 156792793
dipotassium;4-[2-[3-(2-aminoethoxy)phenyl]ethynyl]heptan-4-ol;hydride;methanol;oxido formate;2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenoxy]ethyl]acetamide
CID 158861225
tert-butyl N-[2-[3-(3-phenylprop-1-ynyl)phenoxy]ethyl]carbamate
CID 66628798
4-phenoxy-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]butanamide
CID 108934823
4-[3-(3-fluoropropoxy)phenyl]but-3-yn-1-ol
CID 81114378
3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine
CID 64566759
3-[3-(trifluoromethyl)phenoxy]propanamide
CID 55207241
5-(3-methoxyphenyl)pent-4-ynoic acid
CID 83700907
3-[3-(4,4,4-trifluorobutoxy)phenyl]prop-2-yn-1-ol
CID 113327190
N-[2-(3-cyanophenoxy)ethyl]acetamide
CID 176934412

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide?
The IUPAC name of 5-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide (CID 87082388) is 5-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide.
What is the SMILES notation for 5-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide?
The canonical SMILES for 5-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide is NC(=O)CCC#Cc1cccc(OCCNC(=O)C(F)(F)F)c1.
What is the InChIKey of 5-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide?
The InChIKey is XHVPJLZFBBYGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3/c16-15(17,18)14(22)20-8-9-23-12-6-3-5-11(10-12)4-1-2-7-13(19)21/h3,5-6,10H,2,7-9H2,(H2,19,21)(H,20,22).
What are the key properties of 5-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide?
5-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide has a molecular weight of 328.29 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide is sourced from PubChem (CID 87082388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).