4-[2-[4-(2,2,2-trifluoroethoxy)anilino]propanoylamino]benzamide

C18H18F3N3O3 — CID 42887485

IUPAC4-[2-[4-(2,2,2-trifluoroethoxy)anilino]propanoylamino]benzamide
SMILESCC(Nc1ccc(OCC(F)(F)F)cc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H18F3N3O3/c1-11(17(26)24-14-4-2-12(3-5-14)16(22)25)23-13-6-8-15(9-7-13)27-10-18(19,20)21/h2-9,11,23H,10H2,1H3,(H2,22,25)(H,24,26)
InChIKeyKJTSALIEYMUGAK-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.17
Rot. Bonds7

About 4-[2-[4-(2,2,2-trifluoroethoxy)anilino]propanoylamino]benzamide

4-[2-[4-(2,2,2-trifluoroethoxy)anilino]propanoylamino]benzamide (PubChem CID 42887485) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 4-[2-[4-(2,2,2-trifluoroethoxy)anilino]propanoylamino]benzamide.

Molecular Properties

Compound Name4-[2-[4-(2,2,2-trifluoroethoxy)anilino]propanoylamino]benzamide
PubChem CID42887485
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name4-[2-[4-(2,2,2-trifluoroethoxy)anilino]propanoylamino]benzamide
SMILESCC(Nc1ccc(OCC(F)(F)F)cc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H18F3N3O3/c1-11(17(26)24-14-4-2-12(3-5-14)16(22)25)23-13-6-8-15(9-7-13)27-10-18(19,20)21/h2-9,11,23H,10H2,1H3,(H2,22,25)(H,24,26)
InChIKeyKJTSALIEYMUGAK-UHFFFAOYSA-N
XLogP3.17
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[[(2R)-2-(4-fluoroanilino)propanoyl]amino]benzamide
CID 32736130
N-[4-(2-methylpropanoylamino)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 55606042
4-[2-(2,2,2-trifluoroethoxy)propanoylamino]benzamide
CID 42960594
4-[[(2R)-2-[4-[(4-methoxyphenyl)carbamoyl]anilino]propanoyl]amino]benzamide
CID 41190635
(2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[4-(2,2,2-trifluoroethoxy)anilino]propanamide
CID 42119298
2-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]pentanamide
CID 134026710
4-[2-(4-phenylanilino)propanoylamino]benzamide
CID 78667343
3-amino-N-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide
CID 60837802
N-propan-2-yl-4-(2,2,2-trifluoroethoxy)aniline
CID 43425654
(2S)-2-amino-N-[4-(2,2,2-trifluoroethoxy)phenyl]hexanamide
CID 103831151
ethyl N-[4-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 60705257
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751738

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2,2,2-trifluoroethoxy)anilino]propanoylamino]benzamide?
The IUPAC name of 4-[2-[4-(2,2,2-trifluoroethoxy)anilino]propanoylamino]benzamide (CID 42887485) is 4-[2-[4-(2,2,2-trifluoroethoxy)anilino]propanoylamino]benzamide.
What is the SMILES notation for 4-[2-[4-(2,2,2-trifluoroethoxy)anilino]propanoylamino]benzamide?
The canonical SMILES for 4-[2-[4-(2,2,2-trifluoroethoxy)anilino]propanoylamino]benzamide is CC(Nc1ccc(OCC(F)(F)F)cc1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[2-[4-(2,2,2-trifluoroethoxy)anilino]propanoylamino]benzamide?
The InChIKey is KJTSALIEYMUGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-11(17(26)24-14-4-2-12(3-5-14)16(22)25)23-13-6-8-15(9-7-13)27-10-18(19,20)21/h2-9,11,23H,10H2,1H3,(H2,22,25)(H,24,26).
What are the key properties of 4-[2-[4-(2,2,2-trifluoroethoxy)anilino]propanoylamino]benzamide?
4-[2-[4-(2,2,2-trifluoroethoxy)anilino]propanoylamino]benzamide has a molecular weight of 381.35 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2,2,2-trifluoroethoxy)anilino]propanoylamino]benzamide is sourced from PubChem (CID 42887485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).