N-[(2S)-2-[amino-(5-methyl-1,2,4-benzotriazin-3-yl)carbamoyl]-7,7,7-trifluoroheptyl]-N-hydroxyformamide

C17H21F3N6O3 — CID 87435511

IUPACN-[(2S)-2-[amino-(5-methyl-1,2,4-benzotriazin-3-yl)carbamoyl]-7,7,7-trifluoroheptyl]-N-hydroxyformamide
SMILESCc1cccc2nnc(N(N)C(=O)[C@@H](CCCCC(F)(F)F)CN(O)C=O)nc12
InChIInChI=1S/C17H21F3N6O3/c1-11-5-4-7-13-14(11)22-16(24-23-13)26(21)15(28)12(9-25(29)10-27)6-2-3-8-17(18,19)20/h4-5,7,10,12,29H,2-3,6,8-9,21H2,1H3/t12-/m0/s1
InChIKeyZPWIDKRXAFJZQB-LBPRGKRZSA-N
MW414.39 g/mol
LogP2.13
Rot. Bonds9

About N-[(2S)-2-[amino-(5-methyl-1,2,4-benzotriazin-3-yl)carbamoyl]-7,7,7-trifluoroheptyl]-N-hydroxyformamide

N-[(2S)-2-[amino-(5-methyl-1,2,4-benzotriazin-3-yl)carbamoyl]-7,7,7-trifluoroheptyl]-N-hydroxyformamide (PubChem CID 87435511) has the molecular formula C17H21F3N6O3 and a molecular weight of 414.39 g/mol. Its IUPAC name is N-[(2S)-2-[amino-(5-methyl-1,2,4-benzotriazin-3-yl)carbamoyl]-7,7,7-trifluoroheptyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2S)-2-[amino-(5-methyl-1,2,4-benzotriazin-3-yl)carbamoyl]-7,7,7-trifluoroheptyl]-N-hydroxyformamide
PubChem CID87435511
Molecular FormulaC17H21F3N6O3
Molecular Weight414.39 g/mol
Exact Mass414.16
IUPAC NameN-[(2S)-2-[amino-(5-methyl-1,2,4-benzotriazin-3-yl)carbamoyl]-7,7,7-trifluoroheptyl]-N-hydroxyformamide
SMILESCc1cccc2nnc(N(N)C(=O)[C@@H](CCCCC(F)(F)F)CN(O)C=O)nc12
InChIInChI=1S/C17H21F3N6O3/c1-11-5-4-7-13-14(11)22-16(24-23-13)26(21)15(28)12(9-25(29)10-27)6-2-3-8-17(18,19)20/h4-5,7,10,12,29H,2-3,6,8-9,21H2,1H3/t12-/m0/s1
InChIKeyZPWIDKRXAFJZQB-LBPRGKRZSA-N
XLogP2.13
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[amino-(5-methyl-1,2,4-benzotriazin-3-yl)carbamoyl]-7,7,7-trifluoroheptyl]-N-hydroxyformamide?
The IUPAC name of N-[(2S)-2-[amino-(5-methyl-1,2,4-benzotriazin-3-yl)carbamoyl]-7,7,7-trifluoroheptyl]-N-hydroxyformamide (CID 87435511) is N-[(2S)-2-[amino-(5-methyl-1,2,4-benzotriazin-3-yl)carbamoyl]-7,7,7-trifluoroheptyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2S)-2-[amino-(5-methyl-1,2,4-benzotriazin-3-yl)carbamoyl]-7,7,7-trifluoroheptyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2S)-2-[amino-(5-methyl-1,2,4-benzotriazin-3-yl)carbamoyl]-7,7,7-trifluoroheptyl]-N-hydroxyformamide is Cc1cccc2nnc(N(N)C(=O)[C@@H](CCCCC(F)(F)F)CN(O)C=O)nc12.
What is the InChIKey of N-[(2S)-2-[amino-(5-methyl-1,2,4-benzotriazin-3-yl)carbamoyl]-7,7,7-trifluoroheptyl]-N-hydroxyformamide?
The InChIKey is ZPWIDKRXAFJZQB-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21F3N6O3/c1-11-5-4-7-13-14(11)22-16(24-23-13)26(21)15(28)12(9-25(29)10-27)6-2-3-8-17(18,19)20/h4-5,7,10,12,29H,2-3,6,8-9,21H2,1H3/t12-/m0/s1.
What are the key properties of N-[(2S)-2-[amino-(5-methyl-1,2,4-benzotriazin-3-yl)carbamoyl]-7,7,7-trifluoroheptyl]-N-hydroxyformamide?
N-[(2S)-2-[amino-(5-methyl-1,2,4-benzotriazin-3-yl)carbamoyl]-7,7,7-trifluoroheptyl]-N-hydroxyformamide has a molecular weight of 414.39 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[amino-(5-methyl-1,2,4-benzotriazin-3-yl)carbamoyl]-7,7,7-trifluoroheptyl]-N-hydroxyformamide is sourced from PubChem (CID 87435511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).