N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-4-phenoxybutanamide

C21H23F3N2O3 — CID 55643203

IUPACN-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-4-phenoxybutanamide
SMILESCCN(Cc1cccc(NC(=O)CCCOc2ccccc2)c1)C(=O)C(F)(F)F
InChIInChI=1S/C21H23F3N2O3/c1-2-26(20(28)21(22,23)24)15-16-8-6-9-17(14-16)25-19(27)12-7-13-29-18-10-4-3-5-11-18/h3-6,8-11,14H,2,7,12-13,15H2,1H3,(H,25,27)
InChIKeyAQEMOACTZNZZBX-UHFFFAOYSA-N
MW408.42 g/mol
LogP4.40
Rot. Bonds9

About N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-4-phenoxybutanamide

N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-4-phenoxybutanamide (PubChem CID 55643203) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-4-phenoxybutanamide
PubChem CID55643203
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC NameN-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-4-phenoxybutanamide
SMILESCCN(Cc1cccc(NC(=O)CCCOc2ccccc2)c1)C(=O)C(F)(F)F
InChIInChI=1S/C21H23F3N2O3/c1-2-26(20(28)21(22,23)24)15-16-8-6-9-17(14-16)25-19(27)12-7-13-29-18-10-4-3-5-11-18/h3-6,8-11,14H,2,7,12-13,15H2,1H3,(H,25,27)
InChIKeyAQEMOACTZNZZBX-UHFFFAOYSA-N
XLogP4.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4-(2-bromophenoxy)butanamide
CID 55760971
N-[[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]phenyl]methyl]-N-ethyl-2,2,2-trifluoroacetamide
CID 43068641
N-[[3-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]methyl]-N-ethyl-2,2,2-trifluoroacetamide;hydrochloride
CID 119732650
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide
CID 55671646
(2S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylsulfanylpropanamide
CID 94809125
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-fluoro-4-methoxybenzamide
CID 55671374
4-(4-methylphenoxy)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
CID 108933281
N-ethyl-2,2,2-trifluoro-N-[[3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]methyl]acetamide
CID 55674010
3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide
CID 43072122
N-tert-butyl-3-(4-phenoxybutanoylamino)benzamide
CID 87006557
N-[3-(dimethylsulfamoylmethyl)phenyl]-4-(4-ethoxyphenoxy)butanamide
CID 171138767
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]furan-3-carboxamide
CID 43068696

Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-4-phenoxybutanamide?
The IUPAC name of N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-4-phenoxybutanamide (CID 55643203) is N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-4-phenoxybutanamide.
What is the SMILES notation for N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-4-phenoxybutanamide?
The canonical SMILES for N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-4-phenoxybutanamide is CCN(Cc1cccc(NC(=O)CCCOc2ccccc2)c1)C(=O)C(F)(F)F.
What is the InChIKey of N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-4-phenoxybutanamide?
The InChIKey is AQEMOACTZNZZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-2-26(20(28)21(22,23)24)15-16-8-6-9-17(14-16)25-19(27)12-7-13-29-18-10-4-3-5-11-18/h3-6,8-11,14H,2,7,12-13,15H2,1H3,(H,25,27).
What are the key properties of N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-4-phenoxybutanamide?
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-4-phenoxybutanamide has a molecular weight of 408.42 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-4-phenoxybutanamide is sourced from PubChem (CID 55643203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).