N-hydroxy-N-[(2R)-2-[[[7-(trifluoromethyl)-1,2,4-benzotriazin-3-yl]amino]carbamoyl]heptyl]formamide

C17H21F3N6O3 — CID 10251204

IUPACN-hydroxy-N-[(2R)-2-[[[7-(trifluoromethyl)-1,2,4-benzotriazin-3-yl]amino]carbamoyl]heptyl]formamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NNc1nnc2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C17H21F3N6O3/c1-2-3-4-5-11(9-26(29)10-27)15(28)23-25-16-21-13-7-6-12(17(18,19)20)8-14(13)22-24-16/h6-8,10-11,29H,2-5,9H2,1H3,(H,23,28)(H,21,24,25)/t11-/m1/s1
InChIKeyHMWNNEYXNPYTEC-LLVKDONJSA-N
MW414.39 g/mol
LogP2.53
Rot. Bonds10

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

N-hydroxy-N-[(2R)-2-[[[7-(trifluoromethyl)-1,2,4-benzotriazin-3-yl]amino]carbamoyl]heptyl]formamide (PubChem CID 10251204) has the molecular formula C17H21F3N6O3 and a molecular weight of 414.39 g/mol. Its IUPAC name is N-hydroxy-N-[(2R)-2-[[[7-(trifluoromethyl)-1,2,4-benzotriazin-3-yl]amino]carbamoyl]heptyl]formamide.

Molecular Properties

Compound NameN-hydroxy-N-[(2R)-2-[[[7-(trifluoromethyl)-1,2,4-benzotriazin-3-yl]amino]carbamoyl]heptyl]formamide
PubChem CID10251204
Molecular FormulaC17H21F3N6O3
Molecular Weight414.39 g/mol
Exact Mass414.16
IUPAC NameN-hydroxy-N-[(2R)-2-[[[7-(trifluoromethyl)-1,2,4-benzotriazin-3-yl]amino]carbamoyl]heptyl]formamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NNc1nnc2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C17H21F3N6O3/c1-2-3-4-5-11(9-26(29)10-27)15(28)23-25-16-21-13-7-6-12(17(18,19)20)8-14(13)22-24-16/h6-8,10-11,29H,2-5,9H2,1H3,(H,23,28)(H,21,24,25)/t11-/m1/s1
InChIKeyHMWNNEYXNPYTEC-LLVKDONJSA-N
XLogP2.53
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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)-2-[[[7-(trifluoromethyl)-1,2,4-benzotriazin-3-yl]amino]carbamoyl]heptyl]formamide?
The IUPAC name of N-hydroxy-N-[(2R)-2-[[[7-(trifluoromethyl)-1,2,4-benzotriazin-3-yl]amino]carbamoyl]heptyl]formamide (CID 10251204) is N-hydroxy-N-[(2R)-2-[[[7-(trifluoromethyl)-1,2,4-benzotriazin-3-yl]amino]carbamoyl]heptyl]formamide.
What is the SMILES notation for N-hydroxy-N-[(2R)-2-[[[7-(trifluoromethyl)-1,2,4-benzotriazin-3-yl]amino]carbamoyl]heptyl]formamide?
The canonical SMILES for N-hydroxy-N-[(2R)-2-[[[7-(trifluoromethyl)-1,2,4-benzotriazin-3-yl]amino]carbamoyl]heptyl]formamide is CCCCC[C@H](CN(O)C=O)C(=O)NNc1nnc2cc(C(F)(F)F)ccc2n1.
What is the InChIKey of N-hydroxy-N-[(2R)-2-[[[7-(trifluoromethyl)-1,2,4-benzotriazin-3-yl]amino]carbamoyl]heptyl]formamide?
The InChIKey is HMWNNEYXNPYTEC-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21F3N6O3/c1-2-3-4-5-11(9-26(29)10-27)15(28)23-25-16-21-13-7-6-12(17(18,19)20)8-14(13)22-24-16/h6-8,10-11,29H,2-5,9H2,1H3,(H,23,28)(H,21,24,25)/t11-/m1/s1.
What are the key properties of N-hydroxy-N-[(2R)-2-[[[7-(trifluoromethyl)-1,2,4-benzotriazin-3-yl]amino]carbamoyl]heptyl]formamide?
N-hydroxy-N-[(2R)-2-[[[7-(trifluoromethyl)-1,2,4-benzotriazin-3-yl]amino]carbamoyl]heptyl]formamide has a molecular weight of 414.39 g/mol, XLogP of 2.53, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-[(2R)-2-[[[7-(trifluoromethyl)-1,2,4-benzotriazin-3-yl]amino]carbamoyl]heptyl]formamide is sourced from PubChem (CID 10251204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).