2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-[4-(trifluoromethyl)phenyl]propyl]acetamide

C19H17F3N4O2 — CID 121349742

IUPAC2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-[4-(trifluoromethyl)phenyl]propyl]acetamide
SMILESCCC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N4O2/c1-2-15(12-7-9-13(10-8-12)19(20,21)22)23-17(27)11-26-18(28)14-5-3-4-6-16(14)24-25-26/h3-10,15H,2,11H2,1H3,(H,23,27)
InChIKeyIXZCMRONQCIGHM-UHFFFAOYSA-N
MW390.37 g/mol
LogP3.08
Rot. Bonds5

About 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-[4-(trifluoromethyl)phenyl]propyl]acetamide

2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-[4-(trifluoromethyl)phenyl]propyl]acetamide (PubChem CID 121349742) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-[4-(trifluoromethyl)phenyl]propyl]acetamide.

Molecular Properties

Compound Name2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-[4-(trifluoromethyl)phenyl]propyl]acetamide
PubChem CID121349742
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Name2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-[4-(trifluoromethyl)phenyl]propyl]acetamide
SMILESCCC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N4O2/c1-2-15(12-7-9-13(10-8-12)19(20,21)22)23-17(27)11-26-18(28)14-5-3-4-6-16(14)24-25-26/h3-10,15H,2,11H2,1H3,(H,23,27)
InChIKeyIXZCMRONQCIGHM-UHFFFAOYSA-N
XLogP3.08
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-chlorophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 24600817
N-[(1S)-1-(4-bromophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 7529253
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-pyridin-2-ylpropyl]acetamide
CID 95228796
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 2714528
N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714444
methyl (2S,3R)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate
CID 8879250
N-(4-butan-2-ylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 78766557
methyl (2S,3S)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate
CID 8879254
N-[(2S)-5-methylhexan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879393
N-(5-methylhexan-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 78812534
N-(4-tert-butylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 7919313
N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879286

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-[4-(trifluoromethyl)phenyl]propyl]acetamide?
The IUPAC name of 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-[4-(trifluoromethyl)phenyl]propyl]acetamide (CID 121349742) is 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-[4-(trifluoromethyl)phenyl]propyl]acetamide.
What is the SMILES notation for 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-[4-(trifluoromethyl)phenyl]propyl]acetamide?
The canonical SMILES for 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-[4-(trifluoromethyl)phenyl]propyl]acetamide is CCC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-[4-(trifluoromethyl)phenyl]propyl]acetamide?
The InChIKey is IXZCMRONQCIGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c1-2-15(12-7-9-13(10-8-12)19(20,21)22)23-17(27)11-26-18(28)14-5-3-4-6-16(14)24-25-26/h3-10,15H,2,11H2,1H3,(H,23,27).
What are the key properties of 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-[4-(trifluoromethyl)phenyl]propyl]acetamide?
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-[4-(trifluoromethyl)phenyl]propyl]acetamide has a molecular weight of 390.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-[4-(trifluoromethyl)phenyl]propyl]acetamide is sourced from PubChem (CID 121349742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).