4-ethoxy-N-[3-methyl-1-oxo-1-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butan-2-yl]benzamide

C17H20F3N5O3 — CID 134023044

IUPAC4-ethoxy-N-[3-methyl-1-oxo-1-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)Nc2n[nH]c(C(F)(F)F)n2)C(C)C)cc1
InChIInChI=1S/C17H20F3N5O3/c1-4-28-11-7-5-10(6-8-11)13(26)21-12(9(2)3)14(27)22-16-23-15(24-25-16)17(18,19)20/h5-9,12H,4H2,1-3H3,(H,21,26)(H2,22,23,24,25,27)
InChIKeySEQHESGHPDWFOZ-UHFFFAOYSA-N
MW399.37 g/mol
LogP2.62
Rot. Bonds7

About 4-ethoxy-N-[3-methyl-1-oxo-1-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butan-2-yl]benzamide

4-ethoxy-N-[3-methyl-1-oxo-1-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butan-2-yl]benzamide (PubChem CID 134023044) has the molecular formula C17H20F3N5O3 and a molecular weight of 399.37 g/mol. Its IUPAC name is 4-ethoxy-N-[3-methyl-1-oxo-1-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butan-2-yl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[3-methyl-1-oxo-1-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butan-2-yl]benzamide
PubChem CID134023044
Molecular FormulaC17H20F3N5O3
Molecular Weight399.37 g/mol
Exact Mass399.15
IUPAC Name4-ethoxy-N-[3-methyl-1-oxo-1-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)Nc2n[nH]c(C(F)(F)F)n2)C(C)C)cc1
InChIInChI=1S/C17H20F3N5O3/c1-4-28-11-7-5-10(6-8-11)13(26)21-12(9(2)3)14(27)22-16-23-15(24-25-16)17(18,19)20/h5-9,12H,4H2,1-3H3,(H,21,26)(H2,22,23,24,25,27)
InChIKeySEQHESGHPDWFOZ-UHFFFAOYSA-N
XLogP2.62
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxy-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 55334963
4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
4-ethoxy-N-[(2S)-3-methyl-1-[(6-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl]benzamide
CID 35036553
3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 120525607
4-ethoxy-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2668522
N-[1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4811593
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]benzamide
CID 8892114
4-ethoxy-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 119433829
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]benzamide
CID 8892113
4-ethoxy-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 78856899
(2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119943039
4-ethoxy-N-[(2S)-3-methyl-1-(2-methyl-6-propan-2-ylanilino)-1-oxobutan-2-yl]benzamide
CID 8927048

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[3-methyl-1-oxo-1-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butan-2-yl]benzamide?
The IUPAC name of 4-ethoxy-N-[3-methyl-1-oxo-1-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butan-2-yl]benzamide (CID 134023044) is 4-ethoxy-N-[3-methyl-1-oxo-1-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butan-2-yl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[3-methyl-1-oxo-1-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butan-2-yl]benzamide?
The canonical SMILES for 4-ethoxy-N-[3-methyl-1-oxo-1-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butan-2-yl]benzamide is CCOc1ccc(C(=O)NC(C(=O)Nc2n[nH]c(C(F)(F)F)n2)C(C)C)cc1.
What is the InChIKey of 4-ethoxy-N-[3-methyl-1-oxo-1-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butan-2-yl]benzamide?
The InChIKey is SEQHESGHPDWFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O3/c1-4-28-11-7-5-10(6-8-11)13(26)21-12(9(2)3)14(27)22-16-23-15(24-25-16)17(18,19)20/h5-9,12H,4H2,1-3H3,(H,21,26)(H2,22,23,24,25,27).
What are the key properties of 4-ethoxy-N-[3-methyl-1-oxo-1-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butan-2-yl]benzamide?
4-ethoxy-N-[3-methyl-1-oxo-1-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butan-2-yl]benzamide has a molecular weight of 399.37 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[3-methyl-1-oxo-1-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butan-2-yl]benzamide is sourced from PubChem (CID 134023044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).