1-prop-2-ynoxy-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol

C15H19F3N4O2 — CID 3835594

IUPAC1-prop-2-ynoxy-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol
SMILESC#CCOCC(O)CN1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H19F3N4O2/c1-2-9-24-11-12(23)10-21-5-7-22(8-6-21)14-19-4-3-13(20-14)15(16,17)18/h1,3-4,12,23H,5-11H2
InChIKeyYZHHQGFWAMEULJ-UHFFFAOYSA-N
MW344.34 g/mol
LogP0.63
Rot. Bonds6

About 1-prop-2-ynoxy-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol

1-prop-2-ynoxy-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol (PubChem CID 3835594) has the molecular formula C15H19F3N4O2 and a molecular weight of 344.34 g/mol. Its IUPAC name is 1-prop-2-ynoxy-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-prop-2-ynoxy-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol
PubChem CID3835594
Molecular FormulaC15H19F3N4O2
Molecular Weight344.34 g/mol
Exact Mass344.15
IUPAC Name1-prop-2-ynoxy-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol
SMILESC#CCOCC(O)CN1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H19F3N4O2/c1-2-9-24-11-12(23)10-21-5-7-22(8-6-21)14-19-4-3-13(20-14)15(16,17)18/h1,3-4,12,23H,5-11H2
InChIKeyYZHHQGFWAMEULJ-UHFFFAOYSA-N
XLogP0.63
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynoxy-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-prop-2-ynoxy-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol (CID 3835594) is 1-prop-2-ynoxy-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-prop-2-ynoxy-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-prop-2-ynoxy-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol is C#CCOCC(O)CN1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 1-prop-2-ynoxy-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol?
The InChIKey is YZHHQGFWAMEULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O2/c1-2-9-24-11-12(23)10-21-5-7-22(8-6-21)14-19-4-3-13(20-14)15(16,17)18/h1,3-4,12,23H,5-11H2.
What are the key properties of 1-prop-2-ynoxy-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol?
1-prop-2-ynoxy-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol has a molecular weight of 344.34 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynoxy-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 3835594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).