5-(trifluoromethyl)-3-[1-[3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one

C23H26F6N6O2 — CID 171648187

IUPAC5-(trifluoromethyl)-3-[1-[3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one
SMILESO=C(CCC1CCN(c2ncc(C(F)(F)F)cn2)CC1)N1CCCC(c2cc(C(F)(F)F)c(=O)[nH]n2)C1
InChIInChI=1S/C23H26F6N6O2/c24-22(25,26)16-11-30-21(31-12-16)34-8-5-14(6-9-34)3-4-19(36)35-7-1-2-15(13-35)18-10-17(23(27,28)29)20(37)33-32-18/h10-12,14-15H,1-9,13H2,(H,33,37)
InChIKeyYODHEKJTMNLCIW-UHFFFAOYSA-N
MW532.49 g/mol
LogP4.00
Rot. Bonds5

About 5-(trifluoromethyl)-3-[1-[3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one

5-(trifluoromethyl)-3-[1-[3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one (PubChem CID 171648187) has the molecular formula C23H26F6N6O2 and a molecular weight of 532.49 g/mol. Its IUPAC name is 5-(trifluoromethyl)-3-[1-[3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-(trifluoromethyl)-3-[1-[3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one
PubChem CID171648187
Molecular FormulaC23H26F6N6O2
Molecular Weight532.49 g/mol
Exact Mass532.20
IUPAC Name5-(trifluoromethyl)-3-[1-[3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one
SMILESO=C(CCC1CCN(c2ncc(C(F)(F)F)cn2)CC1)N1CCCC(c2cc(C(F)(F)F)c(=O)[nH]n2)C1
InChIInChI=1S/C23H26F6N6O2/c24-22(25,26)16-11-30-21(31-12-16)34-8-5-14(6-9-34)3-4-19(36)35-7-1-2-15(13-35)18-10-17(23(27,28)29)20(37)33-32-18/h10-12,14-15H,1-9,13H2,(H,33,37)
InChIKeyYODHEKJTMNLCIW-UHFFFAOYSA-N
XLogP4.00
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-3-[1-[3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-(trifluoromethyl)-3-[1-[3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one (CID 171648187) is 5-(trifluoromethyl)-3-[1-[3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-(trifluoromethyl)-3-[1-[3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-(trifluoromethyl)-3-[1-[3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one is O=C(CCC1CCN(c2ncc(C(F)(F)F)cn2)CC1)N1CCCC(c2cc(C(F)(F)F)c(=O)[nH]n2)C1.
What is the InChIKey of 5-(trifluoromethyl)-3-[1-[3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one?
The InChIKey is YODHEKJTMNLCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F6N6O2/c24-22(25,26)16-11-30-21(31-12-16)34-8-5-14(6-9-34)3-4-19(36)35-7-1-2-15(13-35)18-10-17(23(27,28)29)20(37)33-32-18/h10-12,14-15H,1-9,13H2,(H,33,37).
What are the key properties of 5-(trifluoromethyl)-3-[1-[3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one?
5-(trifluoromethyl)-3-[1-[3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one has a molecular weight of 532.49 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-3-[1-[3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 171648187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).