pyrimidin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone

C11H12F3N3O — CID 126809974

IUPACpyrimidin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccncn1)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H12F3N3O/c12-11(13,14)8-2-1-5-17(6-8)10(18)9-3-4-15-7-16-9/h3-4,7-8H,1-2,5-6H2
InChIKeyPEMSSXGRRUZCMQ-UHFFFAOYSA-N
MW259.23 g/mol
LogP1.89
Rot. Bonds1

About pyrimidin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone

pyrimidin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 126809974) has the molecular formula C11H12F3N3O and a molecular weight of 259.23 g/mol. Its IUPAC name is pyrimidin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Namepyrimidin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID126809974
Molecular FormulaC11H12F3N3O
Molecular Weight259.23 g/mol
Exact Mass259.09
IUPAC Namepyrimidin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccncn1)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H12F3N3O/c12-11(13,14)8-2-1-5-17(6-8)10(18)9-3-4-15-7-16-9/h3-4,7-8H,1-2,5-6H2
InChIKeyPEMSSXGRRUZCMQ-UHFFFAOYSA-N
XLogP1.89
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pyrimidin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of pyrimidin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone (CID 126809974) is pyrimidin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for pyrimidin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for pyrimidin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone is O=C(c1ccncn1)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of pyrimidin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is PEMSSXGRRUZCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O/c12-11(13,14)8-2-1-5-17(6-8)10(18)9-3-4-15-7-16-9/h3-4,7-8H,1-2,5-6H2.
What are the key properties of pyrimidin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone?
pyrimidin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 259.23 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 126809974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).