1-[[2-acetamido-4-(trifluoromethyl)benzoyl]amino]butan-2-yl acetate

C16H19F3N2O4 — CID 21396636

IUPAC1-[[2-acetamido-4-(trifluoromethyl)benzoyl]amino]butan-2-yl acetate
SMILESCCC(CNC(=O)c1ccc(C(F)(F)F)cc1NC(C)=O)OC(C)=O
InChIInChI=1S/C16H19F3N2O4/c1-4-12(25-10(3)23)8-20-15(24)13-6-5-11(16(17,18)19)7-14(13)21-9(2)22/h5-7,12H,4,8H2,1-3H3,(H,20,24)(H,21,22)
InChIKeyJNUBTXGVVJMWKX-UHFFFAOYSA-N
MW360.33 g/mol
LogP2.74
Rot. Bonds6

About 1-[[2-acetamido-4-(trifluoromethyl)benzoyl]amino]butan-2-yl acetate

1-[[2-acetamido-4-(trifluoromethyl)benzoyl]amino]butan-2-yl acetate (PubChem CID 21396636) has the molecular formula C16H19F3N2O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is 1-[[2-acetamido-4-(trifluoromethyl)benzoyl]amino]butan-2-yl acetate.

Molecular Properties

Compound Name1-[[2-acetamido-4-(trifluoromethyl)benzoyl]amino]butan-2-yl acetate
PubChem CID21396636
Molecular FormulaC16H19F3N2O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Name1-[[2-acetamido-4-(trifluoromethyl)benzoyl]amino]butan-2-yl acetate
SMILESCCC(CNC(=O)c1ccc(C(F)(F)F)cc1NC(C)=O)OC(C)=O
InChIInChI=1S/C16H19F3N2O4/c1-4-12(25-10(3)23)8-20-15(24)13-6-5-11(16(17,18)19)7-14(13)21-9(2)22/h5-7,12H,4,8H2,1-3H3,(H,20,24)(H,21,22)
InChIKeyJNUBTXGVVJMWKX-UHFFFAOYSA-N
XLogP2.74
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(2-ethylbutyl)-5-(trifluoromethyl)benzamide
CID 115738184
ethyl 3-[2-acetyl-5-(trifluoromethyl)anilino]-3-oxopropanoate
CID 67133787
2-methoxy-N-(2-methylpropyl)-5-(trifluoromethyl)benzamide
CID 167264759
N-[2-acetamido-5-(trifluoromethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 119707017
N-[2-acetamido-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 48524701
N-[2-amino-4-(trifluoromethyl)phenyl]acetamide
CID 2779452
2-[[(2S)-2-aminopentanoyl]amino]-4-(trifluoromethyl)benzoic acid
CID 103871095
methyl 2-bromo-3-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]propanoate
CID 103492494
N-[2-acetamido-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 47079713
N-(2-bromo-3-ethylpentyl)-4-(trifluoromethyl)benzamide
CID 106288527
2-(prop-2-ynylcarbamoylamino)-4-(trifluoromethyl)benzoic acid
CID 79532829
2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid
CID 79532501

Frequently Asked Questions

What is the IUPAC name of 1-[[2-acetamido-4-(trifluoromethyl)benzoyl]amino]butan-2-yl acetate?
The IUPAC name of 1-[[2-acetamido-4-(trifluoromethyl)benzoyl]amino]butan-2-yl acetate (CID 21396636) is 1-[[2-acetamido-4-(trifluoromethyl)benzoyl]amino]butan-2-yl acetate.
What is the SMILES notation for 1-[[2-acetamido-4-(trifluoromethyl)benzoyl]amino]butan-2-yl acetate?
The canonical SMILES for 1-[[2-acetamido-4-(trifluoromethyl)benzoyl]amino]butan-2-yl acetate is CCC(CNC(=O)c1ccc(C(F)(F)F)cc1NC(C)=O)OC(C)=O.
What is the InChIKey of 1-[[2-acetamido-4-(trifluoromethyl)benzoyl]amino]butan-2-yl acetate?
The InChIKey is JNUBTXGVVJMWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4/c1-4-12(25-10(3)23)8-20-15(24)13-6-5-11(16(17,18)19)7-14(13)21-9(2)22/h5-7,12H,4,8H2,1-3H3,(H,20,24)(H,21,22).
What are the key properties of 1-[[2-acetamido-4-(trifluoromethyl)benzoyl]amino]butan-2-yl acetate?
1-[[2-acetamido-4-(trifluoromethyl)benzoyl]amino]butan-2-yl acetate has a molecular weight of 360.33 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-acetamido-4-(trifluoromethyl)benzoyl]amino]butan-2-yl acetate is sourced from PubChem (CID 21396636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).