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

C22H25F6N7O2 — CID 171648334

IUPAC3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=C(CCN1CCCC(c2cc(C(F)(F)F)c(=O)[nH]n2)C1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H25F6N7O2/c23-21(24,25)15-11-29-20(30-12-15)35-8-6-34(7-9-35)18(36)3-5-33-4-1-2-14(13-33)17-10-16(22(26,27)28)19(37)32-31-17/h10-12,14H,1-9,13H2,(H,32,37)
InChIKeyJOTIDRAIQDKUSQ-UHFFFAOYSA-N
MW533.48 g/mol
LogP2.52
Rot. Bonds5

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

3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171648334) has the molecular formula C22H25F6N7O2 and a molecular weight of 533.48 g/mol. Its IUPAC name is 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID171648334
Molecular FormulaC22H25F6N7O2
Molecular Weight533.48 g/mol
Exact Mass533.20
IUPAC Name3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=C(CCN1CCCC(c2cc(C(F)(F)F)c(=O)[nH]n2)C1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H25F6N7O2/c23-21(24,25)15-11-29-20(30-12-15)35-8-6-34(7-9-35)18(36)3-5-33-4-1-2-14(13-33)17-10-16(22(26,27)28)19(37)32-31-17/h10-12,14H,1-9,13H2,(H,32,37)
InChIKeyJOTIDRAIQDKUSQ-UHFFFAOYSA-N
XLogP2.52
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.48
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171648334) is 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C(CCN1CCCC(c2cc(C(F)(F)F)c(=O)[nH]n2)C1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is JOTIDRAIQDKUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6N7O2/c23-21(24,25)15-11-29-20(30-12-15)35-8-6-34(7-9-35)18(36)3-5-33-4-1-2-14(13-33)17-10-16(22(26,27)28)19(37)32-31-17/h10-12,14H,1-9,13H2,(H,32,37).
What are the key properties of 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 533.48 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171648334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).