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

C21H20Cl2FN7O — CID 3136654

IUPAC2,4-dichloro-6-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1C=NNc1nc(Nc2ccc(F)cc2)nc(N2CCCCC2)n1
InChIInChI=1S/C21H20Cl2FN7O/c22-14-10-13(18(32)17(23)11-14)12-25-30-20-27-19(26-16-6-4-15(24)5-7-16)28-21(29-20)31-8-2-1-3-9-31/h4-7,10-12,32H,1-3,8-9H2,(H2,26,27,28,29,30)
InChIKeyRXUIKDWUJMUPLE-UHFFFAOYSA-N
MW476.34 g/mol
LogP5.20
Rot. Bonds6

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

2,4-dichloro-6-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 3136654) has the molecular formula C21H20Cl2FN7O and a molecular weight of 476.34 g/mol. Its IUPAC name is 2,4-dichloro-6-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
PubChem CID3136654
Molecular FormulaC21H20Cl2FN7O
Molecular Weight476.34 g/mol
Exact Mass475.11
IUPAC Name2,4-dichloro-6-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1C=NNc1nc(Nc2ccc(F)cc2)nc(N2CCCCC2)n1
InChIInChI=1S/C21H20Cl2FN7O/c22-14-10-13(18(32)17(23)11-14)12-25-30-20-27-19(26-16-6-4-15(24)5-7-16)28-21(29-20)31-8-2-1-3-9-31/h4-7,10-12,32H,1-3,8-9H2,(H2,26,27,28,29,30)
InChIKeyRXUIKDWUJMUPLE-UHFFFAOYSA-N
XLogP5.20
TPSA98.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.34
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 2,4-dichloro-6-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 3136654) is 2,4-dichloro-6-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is Oc1c(Cl)cc(Cl)cc1C=NNc1nc(Nc2ccc(F)cc2)nc(N2CCCCC2)n1.
What is the InChIKey of 2,4-dichloro-6-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The InChIKey is RXUIKDWUJMUPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2FN7O/c22-14-10-13(18(32)17(23)11-14)12-25-30-20-27-19(26-16-6-4-15(24)5-7-16)28-21(29-20)31-8-2-1-3-9-31/h4-7,10-12,32H,1-3,8-9H2,(H2,26,27,28,29,30).
What are the key properties of 2,4-dichloro-6-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
2,4-dichloro-6-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 476.34 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 3136654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).