4-[[3-[4-(iodomethyl)-3-(trifluoromethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide

C22H16F3IN6O2 — CID 89406247

IUPAC4-[[3-[4-(iodomethyl)-3-(trifluoromethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(CI)c(C(F)(F)F)c4)nnc3c2)ccn1
InChIInChI=1S/C22H16F3IN6O2/c1-27-20(33)19-10-15(6-7-28-19)34-14-4-5-17-18(9-14)31-32-21(30-17)29-13-3-2-12(11-26)16(8-13)22(23,24)25/h2-10H,11H2,1H3,(H,27,33)(H,29,30,32)
InChIKeyWBKMVUMJUPCYMT-UHFFFAOYSA-N
MW580.31 g/mol
LogP5.27
Rot. Bonds6

About 4-[[3-[4-(iodomethyl)-3-(trifluoromethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide

4-[[3-[4-(iodomethyl)-3-(trifluoromethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 89406247) has the molecular formula C22H16F3IN6O2 and a molecular weight of 580.31 g/mol. Its IUPAC name is 4-[[3-[4-(iodomethyl)-3-(trifluoromethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[3-[4-(iodomethyl)-3-(trifluoromethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide
PubChem CID89406247
Molecular FormulaC22H16F3IN6O2
Molecular Weight580.31 g/mol
Exact Mass580.03
IUPAC Name4-[[3-[4-(iodomethyl)-3-(trifluoromethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(CI)c(C(F)(F)F)c4)nnc3c2)ccn1
InChIInChI=1S/C22H16F3IN6O2/c1-27-20(33)19-10-15(6-7-28-19)34-14-4-5-17-18(9-14)31-32-21(30-17)29-13-3-2-12(11-26)16(8-13)22(23,24)25/h2-10H,11H2,1H3,(H,27,33)(H,29,30,32)
InChIKeyWBKMVUMJUPCYMT-UHFFFAOYSA-N
XLogP5.27
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.31
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[4-(iodomethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide
CID 89406248
N-methyl-4-[[3-[[3-(trifluoromethyl)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 86604284
N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]quinoline-3-carboxamide;methane
CID 161266836
N-methyl-4-[[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-1,2,4-benzotriazin-6-yl]oxy]pyridine-2-carboxamide
CID 59135412
N-methyl-4-[4-[[2-[4-methyl-3-(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]pyridine-2-carboxamide
CID 159662524
4-[[3-[(2,4-dichlorobenzoyl)amino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide
CID 59135384
N-methyl-4-[[3-[(4-methylbenzoyl)amino]-1,2,4-benzotriazin-6-yl]oxy]pyridine-2-carboxamide
CID 58624211
4-[2-(4-bromo-3-fluoroanilino)quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide
CID 59254857
4-[[3-[[3-(fluoromethyl)-2-iodobenzoyl]amino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 70931544
N-methyl-4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041171
N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11236465
4-(2-anilinoquinazolin-6-yl)oxy-N-methylpyridine-2-carboxamide
CID 57399505

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(iodomethyl)-3-(trifluoromethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[3-[4-(iodomethyl)-3-(trifluoromethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide (CID 89406247) is 4-[[3-[4-(iodomethyl)-3-(trifluoromethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[3-[4-(iodomethyl)-3-(trifluoromethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[3-[4-(iodomethyl)-3-(trifluoromethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(CI)c(C(F)(F)F)c4)nnc3c2)ccn1.
What is the InChIKey of 4-[[3-[4-(iodomethyl)-3-(trifluoromethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is WBKMVUMJUPCYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3IN6O2/c1-27-20(33)19-10-15(6-7-28-19)34-14-4-5-17-18(9-14)31-32-21(30-17)29-13-3-2-12(11-26)16(8-13)22(23,24)25/h2-10H,11H2,1H3,(H,27,33)(H,29,30,32).
What are the key properties of 4-[[3-[4-(iodomethyl)-3-(trifluoromethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide?
4-[[3-[4-(iodomethyl)-3-(trifluoromethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 580.31 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(iodomethyl)-3-(trifluoromethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 89406247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).