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

C16H18F3N5O — CID 126854359

IUPAC6-methyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]pyridazin-3-one
SMILESCc1ccc(=O)n(CC2CCN(c3nccc(C(F)(F)F)n3)CC2)n1
InChIInChI=1S/C16H18F3N5O/c1-11-2-3-14(25)24(22-11)10-12-5-8-23(9-6-12)15-20-7-4-13(21-15)16(17,18)19/h2-4,7,12H,5-6,8-10H2,1H3
InChIKeyYQTOKFHUIUZILE-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.28
Rot. Bonds3

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

6-methyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]pyridazin-3-one (PubChem CID 126854359) has the molecular formula C16H18F3N5O and a molecular weight of 353.35 g/mol. Its IUPAC name is 6-methyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-methyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]pyridazin-3-one
PubChem CID126854359
Molecular FormulaC16H18F3N5O
Molecular Weight353.35 g/mol
Exact Mass353.15
IUPAC Name6-methyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]pyridazin-3-one
SMILESCc1ccc(=O)n(CC2CCN(c3nccc(C(F)(F)F)n3)CC2)n1
InChIInChI=1S/C16H18F3N5O/c1-11-2-3-14(25)24(22-11)10-12-5-8-23(9-6-12)15-20-7-4-13(21-15)16(17,18)19/h2-4,7,12H,5-6,8-10H2,1H3
InChIKeyYQTOKFHUIUZILE-UHFFFAOYSA-N
XLogP2.28
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-methyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]pyridazin-3-one (CID 126854359) is 6-methyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-methyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-methyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]pyridazin-3-one is Cc1ccc(=O)n(CC2CCN(c3nccc(C(F)(F)F)n3)CC2)n1.
What is the InChIKey of 6-methyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]pyridazin-3-one?
The InChIKey is YQTOKFHUIUZILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O/c1-11-2-3-14(25)24(22-11)10-12-5-8-23(9-6-12)15-20-7-4-13(21-15)16(17,18)19/h2-4,7,12H,5-6,8-10H2,1H3.
What are the key properties of 6-methyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]pyridazin-3-one?
6-methyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]pyridazin-3-one has a molecular weight of 353.35 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126854359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).