[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]methanone

C19H20F3N7O — CID 134503503

IUPAC[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]methanone
SMILES[H]/N=C/C=N\Nc1ccccc1C(=O)N1CCC[C@@H](Nc2ccc(C(F)(F)F)nn2)C1
InChIInChI=1S/C19H20F3N7O/c20-19(21,22)16-7-8-17(28-27-16)25-13-4-3-11-29(12-13)18(30)14-5-1-2-6-15(14)26-24-10-9-23/h1-2,5-10,13,23,26H,3-4,11-12H2,(H,25,28)/b23-9+,24-10-/t13-/m1/s1
InChIKeyBWMWZMWKTZQBMQ-UGKURSNTSA-N
MW419.41 g/mol
LogP3.26
Rot. Bonds6

About [2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]methanone

[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]methanone (PubChem CID 134503503) has the molecular formula C19H20F3N7O and a molecular weight of 419.41 g/mol. Its IUPAC name is [2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]methanone
PubChem CID134503503
Molecular FormulaC19H20F3N7O
Molecular Weight419.41 g/mol
Exact Mass419.17
IUPAC Name[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]methanone
SMILES[H]/N=C/C=N\Nc1ccccc1C(=O)N1CCC[C@@H](Nc2ccc(C(F)(F)F)nn2)C1
InChIInChI=1S/C19H20F3N7O/c20-19(21,22)16-7-8-17(28-27-16)25-13-4-3-11-29(12-13)18(30)14-5-1-2-6-15(14)26-24-10-9-23/h1-2,5-10,13,23,26H,3-4,11-12H2,(H,25,28)/b23-9+,24-10-/t13-/m1/s1
InChIKeyBWMWZMWKTZQBMQ-UGKURSNTSA-N
XLogP3.26
TPSA106.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 [2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of [2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]methanone (CID 134503503) is [2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for [2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for [2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]methanone is [H]/N=C/C=N\Nc1ccccc1C(=O)N1CCC[C@@H](Nc2ccc(C(F)(F)F)nn2)C1.
What is the InChIKey of [2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]methanone?
The InChIKey is BWMWZMWKTZQBMQ-UGKURSNTSA-N. The full InChI is InChI=1S/C19H20F3N7O/c20-19(21,22)16-7-8-17(28-27-16)25-13-4-3-11-29(12-13)18(30)14-5-1-2-6-15(14)26-24-10-9-23/h1-2,5-10,13,23,26H,3-4,11-12H2,(H,25,28)/b23-9+,24-10-/t13-/m1/s1.
What are the key properties of [2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]methanone?
[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]methanone has a molecular weight of 419.41 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 134503503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).