4-chloro-5-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C22H20ClF3N4O2 — CID 24621004

IUPAC4-chloro-5-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCC(C(O)c3ccccc3)CC2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H20ClF3N4O2/c23-19-17(29-10-8-15(9-11-29)20(31)14-4-2-1-3-5-14)13-28-30(21(19)32)18-7-6-16(12-27-18)22(24,25)26/h1-7,12-13,15,20,31H,8-11H2
InChIKeyXBSCZWPJQAXIRB-UHFFFAOYSA-N
MW464.88 g/mol
LogP4.25
Rot. Bonds4

About 4-chloro-5-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 24621004) has the molecular formula C22H20ClF3N4O2 and a molecular weight of 464.88 g/mol. Its IUPAC name is 4-chloro-5-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID24621004
Molecular FormulaC22H20ClF3N4O2
Molecular Weight464.88 g/mol
Exact Mass464.12
IUPAC Name4-chloro-5-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCC(C(O)c3ccccc3)CC2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H20ClF3N4O2/c23-19-17(29-10-8-15(9-11-29)20(31)14-4-2-1-3-5-14)13-28-30(21(19)32)18-7-6-16(12-27-18)22(24,25)26/h1-7,12-13,15,20,31H,8-11H2
InChIKeyXBSCZWPJQAXIRB-UHFFFAOYSA-N
XLogP4.25
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.88
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 24621004) is 4-chloro-5-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is O=c1c(Cl)c(N2CCC(C(O)c3ccccc3)CC2)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-chloro-5-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is XBSCZWPJQAXIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O2/c23-19-17(29-10-8-15(9-11-29)20(31)14-4-2-1-3-5-14)13-28-30(21(19)32)18-7-6-16(12-27-18)22(24,25)26/h1-7,12-13,15,20,31H,8-11H2.
What are the key properties of 4-chloro-5-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 464.88 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 24621004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).