3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]-1H-pyridazin-6-one

C15H14F3N5O3 — CID 122267365

IUPAC3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]-1H-pyridazin-6-one
SMILESO=C(c1ccc(=O)[nH]n1)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C15H14F3N5O3/c16-15(17,18)11-5-6-19-14(20-11)26-9-2-1-7-23(8-9)13(25)10-3-4-12(24)22-21-10/h3-6,9H,1-2,7-8H2,(H,22,24)
InChIKeyMPRCRFCLEVTNSS-UHFFFAOYSA-N
MW369.30 g/mol
LogP1.26
Rot. Bonds3

About 3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]-1H-pyridazin-6-one

3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]-1H-pyridazin-6-one (PubChem CID 122267365) has the molecular formula C15H14F3N5O3 and a molecular weight of 369.30 g/mol. Its IUPAC name is 3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]-1H-pyridazin-6-one
PubChem CID122267365
Molecular FormulaC15H14F3N5O3
Molecular Weight369.30 g/mol
Exact Mass369.10
IUPAC Name3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]-1H-pyridazin-6-one
SMILESO=C(c1ccc(=O)[nH]n1)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C15H14F3N5O3/c16-15(17,18)11-5-6-19-14(20-11)26-9-2-1-7-23(8-9)13(25)10-3-4-12(24)22-21-10/h3-6,9H,1-2,7-8H2,(H,22,24)
InChIKeyMPRCRFCLEVTNSS-UHFFFAOYSA-N
XLogP1.26
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]-1H-pyridazin-6-one (CID 122267365) is 3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]-1H-pyridazin-6-one is O=C(c1ccc(=O)[nH]n1)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]-1H-pyridazin-6-one?
The InChIKey is MPRCRFCLEVTNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O3/c16-15(17,18)11-5-6-19-14(20-11)26-9-2-1-7-23(8-9)13(25)10-3-4-12(24)22-21-10/h3-6,9H,1-2,7-8H2,(H,22,24).
What are the key properties of 3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]-1H-pyridazin-6-one?
3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]-1H-pyridazin-6-one has a molecular weight of 369.30 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 122267365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).