3-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

C21H22FN7O — CID 5335333

IUPAC3-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
SMILESOc1cccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)c1
InChIInChI=1S/C21H22FN7O/c22-16-7-9-17(10-8-16)24-19-25-20(27-21(26-19)29-11-2-1-3-12-29)28-23-14-15-5-4-6-18(30)13-15/h4-10,13-14,30H,1-3,11-12H2,(H2,24,25,26,27,28)/b23-14+
InChIKeyOWTSNJVRUONOGR-OEAKJJBVSA-N
MW407.45 g/mol
LogP3.90
Rot. Bonds6

About 3-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

3-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 5335333) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 3-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name3-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
PubChem CID5335333
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name3-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
SMILESOc1cccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)c1
InChIInChI=1S/C21H22FN7O/c22-16-7-9-17(10-8-16)24-19-25-20(27-21(26-19)29-11-2-1-3-12-29)28-23-14-15-5-4-6-18(30)13-15/h4-10,13-14,30H,1-3,11-12H2,(H2,24,25,26,27,28)/b23-14+
InChIKeyOWTSNJVRUONOGR-OEAKJJBVSA-N
XLogP3.90
TPSA98.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Related Compounds

2-[(E)-(2-{4-(dimethylamino)-6-[(4-fluorophenyl)amino]-1,3,5-triazin-2-yl}hydrazinylidene)methyl]phenol
CID 135460597
4-Iodo-2-[[[4-(4-methylpiperazin-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 3939721
3,4-Dimethoxybenzaldehyde [4-anilino-6-(1-piperidinyl)-1,3,5-triazin-2-yl]hydrazone
CID 9675585
2-[(E)-[[4-anilino-6-(2,2-diethylhydrazinyl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 168298022
4-[[[4-(4-Methylpiperazin-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 136049437
4-chloro-2-[(E)-(2-{4-(dimethylamino)-6-[(4-fluorophenyl)amino]-1,3,5-triazin-2-yl}hydrazinylidene)methyl]phenol
CID 135479762
4-[2-[[4-(5-Aminopentylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]phenol
CID 25028470
3-[4-(5-Aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]phenol
CID 46232291
4-[(E)-{2-[4,6-bis(phenylamino)-1,3,5-triazin-2-yl]hydrazinylidene}methyl]benzene-1,3-diol
CID 135495710
2-Hydroxy-3,5-diiodobenzaldehyde (4,6-dianilino-1,3,5-triazin-2-yl)hydrazone
CID 135531635
2-[(E)-[[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazono]methyl]phenol
CID 136059269
4-Chloro-2-[[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 3983294

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 3-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 5335333) is 3-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 3-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 3-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is Oc1cccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)c1.
What is the InChIKey of 3-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The InChIKey is OWTSNJVRUONOGR-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H22FN7O/c22-16-7-9-17(10-8-16)24-19-25-20(27-21(26-19)29-11-2-1-3-12-29)28-23-14-15-5-4-6-18(30)13-15/h4-10,13-14,30H,1-3,11-12H2,(H2,24,25,26,27,28)/b23-14+.
What are the key properties of 3-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
3-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 407.45 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 5335333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).