2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one

C28H25ClFN3O3 — CID 16754448

IUPAC2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one
SMILESO=c1c(Oc2ccc(-c3ccc(F)cc3)cc2)c(N2CCC(CO)CC2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C28H25ClFN3O3/c29-22-5-9-24(10-6-22)33-28(35)27(26(17-31-33)32-15-13-19(18-34)14-16-32)36-25-11-3-21(4-12-25)20-1-7-23(30)8-2-20/h1-12,17,19,34H,13-16,18H2
InChIKeyNYLRYSFTZGWPIF-UHFFFAOYSA-N
MW505.98 g/mol
LogP5.69
Rot. Bonds6

About 2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one

2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one (PubChem CID 16754448) has the molecular formula C28H25ClFN3O3 and a molecular weight of 505.98 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one
PubChem CID16754448
Molecular FormulaC28H25ClFN3O3
Molecular Weight505.98 g/mol
Exact Mass505.16
IUPAC Name2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one
SMILESO=c1c(Oc2ccc(-c3ccc(F)cc3)cc2)c(N2CCC(CO)CC2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C28H25ClFN3O3/c29-22-5-9-24(10-6-22)33-28(35)27(26(17-31-33)32-15-13-19(18-34)14-16-32)36-25-11-3-21(4-12-25)20-1-7-23(30)8-2-20/h1-12,17,19,34H,13-16,18H2
InChIKeyNYLRYSFTZGWPIF-UHFFFAOYSA-N
XLogP5.69
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.98
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one?
The IUPAC name of 2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one (CID 16754448) is 2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one is O=c1c(Oc2ccc(-c3ccc(F)cc3)cc2)c(N2CCC(CO)CC2)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one?
The InChIKey is NYLRYSFTZGWPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN3O3/c29-22-5-9-24(10-6-22)33-28(35)27(26(17-31-33)32-15-13-19(18-34)14-16-32)36-25-11-3-21(4-12-25)20-1-7-23(30)8-2-20/h1-12,17,19,34H,13-16,18H2.
What are the key properties of 2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one?
2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one has a molecular weight of 505.98 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one is sourced from PubChem (CID 16754448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).