4-pent-2-ynoxy-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine

C15H18F3N3O — CID 66594989

IUPAC4-pent-2-ynoxy-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine
SMILESCCC#CCOc1cc(N2CCCC(C(F)(F)F)C2)ncn1
InChIInChI=1S/C15H18F3N3O/c1-2-3-4-8-22-14-9-13(19-11-20-14)21-7-5-6-12(10-21)15(16,17)18/h9,11-12H,2,5-8,10H2,1H3
InChIKeyUGYLSXMIZZHHJK-UHFFFAOYSA-N
MW313.32 g/mol
LogP3.05
Rot. Bonds3

About 4-pent-2-ynoxy-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine

4-pent-2-ynoxy-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine (PubChem CID 66594989) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is 4-pent-2-ynoxy-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-pent-2-ynoxy-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine
PubChem CID66594989
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC Name4-pent-2-ynoxy-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine
SMILESCCC#CCOc1cc(N2CCCC(C(F)(F)F)C2)ncn1
InChIInChI=1S/C15H18F3N3O/c1-2-3-4-8-22-14-9-13(19-11-20-14)21-7-5-6-12(10-21)15(16,17)18/h9,11-12H,2,5-8,10H2,1H3
InChIKeyUGYLSXMIZZHHJK-UHFFFAOYSA-N
XLogP3.05
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-pent-2-ynoxy-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine?
The IUPAC name of 4-pent-2-ynoxy-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine (CID 66594989) is 4-pent-2-ynoxy-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine.
What is the SMILES notation for 4-pent-2-ynoxy-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine?
The canonical SMILES for 4-pent-2-ynoxy-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine is CCC#CCOc1cc(N2CCCC(C(F)(F)F)C2)ncn1.
What is the InChIKey of 4-pent-2-ynoxy-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine?
The InChIKey is UGYLSXMIZZHHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O/c1-2-3-4-8-22-14-9-13(19-11-20-14)21-7-5-6-12(10-21)15(16,17)18/h9,11-12H,2,5-8,10H2,1H3.
What are the key properties of 4-pent-2-ynoxy-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine?
4-pent-2-ynoxy-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine has a molecular weight of 313.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pent-2-ynoxy-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine is sourced from PubChem (CID 66594989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).