[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone

C14H15F3N6O — CID 99856613

IUPAC[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(C(F)(F)F)nc1)N1CCCC[C@@H]1Cn1ccnn1
InChIInChI=1S/C14H15F3N6O/c15-14(16,17)13-18-7-10(8-19-13)12(24)23-5-2-1-3-11(23)9-22-6-4-20-21-22/h4,6-8,11H,1-3,5,9H2/t11-/m1/s1
InChIKeyARPUBOZAEFUPIW-LLVKDONJSA-N
MW340.31 g/mol
LogP1.78
Rot. Bonds3

About [(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone

[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone (PubChem CID 99856613) has the molecular formula C14H15F3N6O and a molecular weight of 340.31 g/mol. Its IUPAC name is [(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
PubChem CID99856613
Molecular FormulaC14H15F3N6O
Molecular Weight340.31 g/mol
Exact Mass340.13
IUPAC Name[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(C(F)(F)F)nc1)N1CCCC[C@@H]1Cn1ccnn1
InChIInChI=1S/C14H15F3N6O/c15-14(16,17)13-18-7-10(8-19-13)12(24)23-5-2-1-3-11(23)9-22-6-4-20-21-22/h4,6-8,11H,1-3,5,9H2/t11-/m1/s1
InChIKeyARPUBOZAEFUPIW-LLVKDONJSA-N
XLogP1.78
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The IUPAC name of [(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone (CID 99856613) is [(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone.
What is the SMILES notation for [(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The canonical SMILES for [(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone is O=C(c1cnc(C(F)(F)F)nc1)N1CCCC[C@@H]1Cn1ccnn1.
What is the InChIKey of [(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The InChIKey is ARPUBOZAEFUPIW-LLVKDONJSA-N. The full InChI is InChI=1S/C14H15F3N6O/c15-14(16,17)13-18-7-10(8-19-13)12(24)23-5-2-1-3-11(23)9-22-6-4-20-21-22/h4,6-8,11H,1-3,5,9H2/t11-/m1/s1.
What are the key properties of [(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone has a molecular weight of 340.31 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 99856613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).