4-chloro-5-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C22H16ClF5N4O2 — CID 55827052

IUPAC4-chloro-5-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESO=C(c1cc(F)ccc1F)C1CCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CC1
InChIInChI=1S/C22H16ClF5N4O2/c23-19-17(11-30-32(21(19)34)18-4-1-13(10-29-18)22(26,27)28)31-7-5-12(6-8-31)20(33)15-9-14(24)2-3-16(15)25/h1-4,9-12H,5-8H2
InChIKeyRAVVLMXNUXWGFX-UHFFFAOYSA-N
MW498.84 g/mol
LogP4.68
Rot. Bonds4

About 4-chloro-5-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 55827052) has the molecular formula C22H16ClF5N4O2 and a molecular weight of 498.84 g/mol. Its IUPAC name is 4-chloro-5-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID55827052
Molecular FormulaC22H16ClF5N4O2
Molecular Weight498.84 g/mol
Exact Mass498.09
IUPAC Name4-chloro-5-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESO=C(c1cc(F)ccc1F)C1CCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CC1
InChIInChI=1S/C22H16ClF5N4O2/c23-19-17(11-30-32(21(19)34)18-4-1-13(10-29-18)22(26,27)28)31-7-5-12(6-8-31)20(33)15-9-14(24)2-3-16(15)25/h1-4,9-12H,5-8H2
InChIKeyRAVVLMXNUXWGFX-UHFFFAOYSA-N
XLogP4.68
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.84
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 55827052) is 4-chloro-5-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is O=C(c1cc(F)ccc1F)C1CCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CC1.
What is the InChIKey of 4-chloro-5-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is RAVVLMXNUXWGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF5N4O2/c23-19-17(11-30-32(21(19)34)18-4-1-13(10-29-18)22(26,27)28)31-7-5-12(6-8-31)20(33)15-9-14(24)2-3-16(15)25/h1-4,9-12H,5-8H2.
What are the key properties of 4-chloro-5-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 498.84 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 55827052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).