N-hydroxy-N-[(2S)-7,7,7-trifluoro-2-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]formamide

C17H21F3N6O3 — CID 87263947

IUPACN-hydroxy-N-[(2S)-7,7,7-trifluoro-2-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]formamide
SMILESCc1cccc2nnc(NNC(=O)[C@@H](CCCCC(F)(F)F)CN(O)C=O)nc12
InChIInChI=1S/C17H21F3N6O3/c1-11-5-4-7-13-14(11)21-16(24-22-13)25-23-15(28)12(9-26(29)10-27)6-2-3-8-17(18,19)20/h4-5,7,10,12,29H,2-3,6,8-9H2,1H3,(H,23,28)(H,21,24,25)/t12-/m0/s1
InChIKeyIEZFZGNTIZHBOS-LBPRGKRZSA-N
MW414.39 g/mol
LogP2.36
Rot. Bonds10

About N-hydroxy-N-[(2S)-7,7,7-trifluoro-2-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]formamide

N-hydroxy-N-[(2S)-7,7,7-trifluoro-2-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]formamide (PubChem CID 87263947) has the molecular formula C17H21F3N6O3 and a molecular weight of 414.39 g/mol. Its IUPAC name is N-hydroxy-N-[(2S)-7,7,7-trifluoro-2-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]formamide.

Molecular Properties

Compound NameN-hydroxy-N-[(2S)-7,7,7-trifluoro-2-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]formamide
PubChem CID87263947
Molecular FormulaC17H21F3N6O3
Molecular Weight414.39 g/mol
Exact Mass414.16
IUPAC NameN-hydroxy-N-[(2S)-7,7,7-trifluoro-2-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]formamide
SMILESCc1cccc2nnc(NNC(=O)[C@@H](CCCCC(F)(F)F)CN(O)C=O)nc12
InChIInChI=1S/C17H21F3N6O3/c1-11-5-4-7-13-14(11)21-16(24-22-13)25-23-15(28)12(9-26(29)10-27)6-2-3-8-17(18,19)20/h4-5,7,10,12,29H,2-3,6,8-9H2,1H3,(H,23,28)(H,21,24,25)/t12-/m0/s1
InChIKeyIEZFZGNTIZHBOS-LBPRGKRZSA-N
XLogP2.36
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 ≤ 52.36
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-[(2S)-7,7,7-trifluoro-2-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]formamide?
The IUPAC name of N-hydroxy-N-[(2S)-7,7,7-trifluoro-2-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]formamide (CID 87263947) is N-hydroxy-N-[(2S)-7,7,7-trifluoro-2-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]formamide.
What is the SMILES notation for N-hydroxy-N-[(2S)-7,7,7-trifluoro-2-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]formamide?
The canonical SMILES for N-hydroxy-N-[(2S)-7,7,7-trifluoro-2-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]formamide is Cc1cccc2nnc(NNC(=O)[C@@H](CCCCC(F)(F)F)CN(O)C=O)nc12.
What is the InChIKey of N-hydroxy-N-[(2S)-7,7,7-trifluoro-2-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]formamide?
The InChIKey is IEZFZGNTIZHBOS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21F3N6O3/c1-11-5-4-7-13-14(11)21-16(24-22-13)25-23-15(28)12(9-26(29)10-27)6-2-3-8-17(18,19)20/h4-5,7,10,12,29H,2-3,6,8-9H2,1H3,(H,23,28)(H,21,24,25)/t12-/m0/s1.
What are the key properties of N-hydroxy-N-[(2S)-7,7,7-trifluoro-2-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]formamide?
N-hydroxy-N-[(2S)-7,7,7-trifluoro-2-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]formamide has a molecular weight of 414.39 g/mol, XLogP of 2.36, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-[(2S)-7,7,7-trifluoro-2-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]formamide is sourced from PubChem (CID 87263947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).