6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethoxy)phenyl]hexanamide

C20H19F3N4O3 — CID 4909778

IUPAC6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethoxy)phenyl]hexanamide
SMILESO=C(CCCCCn1nnc2ccccc2c1=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H19F3N4O3/c21-20(22,23)30-15-11-9-14(10-12-15)24-18(28)8-2-1-5-13-27-19(29)16-6-3-4-7-17(16)25-26-27/h3-4,6-7,9-12H,1-2,5,8,13H2,(H,24,28)
InChIKeyZJUDHXRUMBKYSY-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.89
Rot. Bonds8

About 6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethoxy)phenyl]hexanamide

6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethoxy)phenyl]hexanamide (PubChem CID 4909778) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is 6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethoxy)phenyl]hexanamide.

Molecular Properties

Compound Name6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethoxy)phenyl]hexanamide
PubChem CID4909778
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Name6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethoxy)phenyl]hexanamide
SMILESO=C(CCCCCn1nnc2ccccc2c1=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H19F3N4O3/c21-20(22,23)30-15-11-9-14(10-12-15)24-18(28)8-2-1-5-13-27-19(29)16-6-3-4-7-17(16)25-26-27/h3-4,6-7,9-12H,1-2,5,8,13H2,(H,24,28)
InChIKeyZJUDHXRUMBKYSY-UHFFFAOYSA-N
XLogP3.89
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-oxoquinazolin-3-yl)-N-[4-(trifluoromethoxy)phenyl]hexanamide
CID 4899813
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 38034792
N-[4-(dimethylamino)phenyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4909113
N-(1,3-benzodioxol-5-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide
CID 4975940
N-(4-anilinophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 29265855
2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]benzamide
CID 4905480
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 55474860
6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)hexanamide
CID 71709335
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4903059
methyl 2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate
CID 4974103
4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pyridin-2-ylbutanamide
CID 4906393
N-(3,5-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4907081

Frequently Asked Questions

What is the IUPAC name of 6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethoxy)phenyl]hexanamide?
The IUPAC name of 6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethoxy)phenyl]hexanamide (CID 4909778) is 6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethoxy)phenyl]hexanamide.
What is the SMILES notation for 6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethoxy)phenyl]hexanamide?
The canonical SMILES for 6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethoxy)phenyl]hexanamide is O=C(CCCCCn1nnc2ccccc2c1=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethoxy)phenyl]hexanamide?
The InChIKey is ZJUDHXRUMBKYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c21-20(22,23)30-15-11-9-14(10-12-15)24-18(28)8-2-1-5-13-27-19(29)16-6-3-4-7-17(16)25-26-27/h3-4,6-7,9-12H,1-2,5,8,13H2,(H,24,28).
What are the key properties of 6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethoxy)phenyl]hexanamide?
6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethoxy)phenyl]hexanamide has a molecular weight of 420.39 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethoxy)phenyl]hexanamide is sourced from PubChem (CID 4909778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).