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

C21H21FN8O3 — CID 3107517

IUPAC2-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(C=NNc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)c1
InChIInChI=1S/C21H21FN8O3/c22-15-4-6-16(7-5-15)24-19-25-20(27-21(26-19)29-10-2-1-3-11-29)28-23-13-14-12-17(30(32)33)8-9-18(14)31/h4-9,12-13,31H,1-3,10-11H2,(H2,24,25,26,27,28)
InChIKeyIBMITUZMADBVBV-UHFFFAOYSA-N
MW452.45 g/mol
LogP3.80
Rot. Bonds7

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

2-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol (PubChem CID 3107517) has the molecular formula C21H21FN8O3 and a molecular weight of 452.45 g/mol. Its IUPAC name is 2-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
PubChem CID3107517
Molecular FormulaC21H21FN8O3
Molecular Weight452.45 g/mol
Exact Mass452.17
IUPAC Name2-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(C=NNc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)c1
InChIInChI=1S/C21H21FN8O3/c22-15-4-6-16(7-5-15)24-19-25-20(27-21(26-19)29-10-2-1-3-11-29)28-23-13-14-12-17(30(32)33)8-9-18(14)31/h4-9,12-13,31H,1-3,10-11H2,(H2,24,25,26,27,28)
InChIKeyIBMITUZMADBVBV-UHFFFAOYSA-N
XLogP3.80
TPSA141.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 135466655
4-bromo-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135479387
4-chloro-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135479383
2-[[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 3562048
2-[(E)-[[4-(4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135416283
2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135637378
2-[(Z)-[[4-(azepan-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol
CID 136717885
2-[[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol
CID 5111702
4-iodo-2-[[[4-(4-methylpiperazin-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 3939721
4-N-(4-nitrophenyl)-2-N-[(E)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6321666
2-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135637772
6-(azepan-1-yl)-4-N-(4-nitrophenyl)-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 6244483

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?
The IUPAC name of 2-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol (CID 3107517) is 2-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?
The canonical SMILES for 2-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(C=NNc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)c1.
What is the InChIKey of 2-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?
The InChIKey is IBMITUZMADBVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O3/c22-15-4-6-16(7-5-15)24-19-25-20(27-21(26-19)29-10-2-1-3-11-29)28-23-13-14-12-17(30(32)33)8-9-18(14)31/h4-9,12-13,31H,1-3,10-11H2,(H2,24,25,26,27,28).
What are the key properties of 2-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?
2-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol has a molecular weight of 452.45 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol is sourced from PubChem (CID 3107517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).