N-hydroxy-N-[(2R)-7,7,7-trifluoro-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]carbamoyl fluoride

C17H20F4N6O3 — CID 87700683

IUPACN-hydroxy-N-[(2R)-7,7,7-trifluoro-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]carbamoyl fluoride
SMILESCc1ccc2nc(NNC(=O)[C@H](CCCCC(F)(F)F)CN(O)C(=O)F)nnc2c1
InChIInChI=1S/C17H20F4N6O3/c1-10-5-6-12-13(8-10)23-25-16(22-12)26-24-14(28)11(9-27(30)15(18)29)4-2-3-7-17(19,20)21/h5-6,8,11,30H,2-4,7,9H2,1H3,(H,24,28)(H,22,25,26)/t11-/m1/s1
InChIKeyKWEVRJGOLOPRFE-LLVKDONJSA-N
MW432.38 g/mol
LogP3.30
Rot. Bonds9

About N-hydroxy-N-[(2R)-7,7,7-trifluoro-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]carbamoyl fluoride

N-hydroxy-N-[(2R)-7,7,7-trifluoro-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]carbamoyl fluoride (PubChem CID 87700683) has the molecular formula C17H20F4N6O3 and a molecular weight of 432.38 g/mol. Its IUPAC name is N-hydroxy-N-[(2R)-7,7,7-trifluoro-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]carbamoyl fluoride.

Molecular Properties

Compound NameN-hydroxy-N-[(2R)-7,7,7-trifluoro-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]carbamoyl fluoride
PubChem CID87700683
Molecular FormulaC17H20F4N6O3
Molecular Weight432.38 g/mol
Exact Mass432.15
IUPAC NameN-hydroxy-N-[(2R)-7,7,7-trifluoro-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]carbamoyl fluoride
SMILESCc1ccc2nc(NNC(=O)[C@H](CCCCC(F)(F)F)CN(O)C(=O)F)nnc2c1
InChIInChI=1S/C17H20F4N6O3/c1-10-5-6-12-13(8-10)23-25-16(22-12)26-24-14(28)11(9-27(30)15(18)29)4-2-3-7-17(19,20)21/h5-6,8,11,30H,2-4,7,9H2,1H3,(H,24,28)(H,22,25,26)/t11-/m1/s1
InChIKeyKWEVRJGOLOPRFE-LLVKDONJSA-N
XLogP3.30
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N-[(2R)-7,7,7-trifluoro-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]carbamoyl fluoride?
The IUPAC name of N-hydroxy-N-[(2R)-7,7,7-trifluoro-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]carbamoyl fluoride (CID 87700683) is N-hydroxy-N-[(2R)-7,7,7-trifluoro-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]carbamoyl fluoride.
What is the SMILES notation for N-hydroxy-N-[(2R)-7,7,7-trifluoro-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]carbamoyl fluoride?
The canonical SMILES for N-hydroxy-N-[(2R)-7,7,7-trifluoro-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]carbamoyl fluoride is Cc1ccc2nc(NNC(=O)[C@H](CCCCC(F)(F)F)CN(O)C(=O)F)nnc2c1.
What is the InChIKey of N-hydroxy-N-[(2R)-7,7,7-trifluoro-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]carbamoyl fluoride?
The InChIKey is KWEVRJGOLOPRFE-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20F4N6O3/c1-10-5-6-12-13(8-10)23-25-16(22-12)26-24-14(28)11(9-27(30)15(18)29)4-2-3-7-17(19,20)21/h5-6,8,11,30H,2-4,7,9H2,1H3,(H,24,28)(H,22,25,26)/t11-/m1/s1.
What are the key properties of N-hydroxy-N-[(2R)-7,7,7-trifluoro-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]carbamoyl fluoride?
N-hydroxy-N-[(2R)-7,7,7-trifluoro-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]carbamoyl fluoride has a molecular weight of 432.38 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-[(2R)-7,7,7-trifluoro-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]carbamoyl fluoride is sourced from PubChem (CID 87700683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).