[1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl] methanesulfonate

C13H18F3N3O3S — CID 87373507

IUPAC[1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCN(c2ncc(CCC(F)(F)F)cn2)CC1
InChIInChI=1S/C13H18F3N3O3S/c1-23(20,21)22-11-3-6-19(7-4-11)12-17-8-10(9-18-12)2-5-13(14,15)16/h8-9,11H,2-7H2,1H3
InChIKeyFEARFKNVMCABPU-UHFFFAOYSA-N
MW353.37 g/mol
LogP1.92
Rot. Bonds5

About [1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl] methanesulfonate

[1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl] methanesulfonate (PubChem CID 87373507) has the molecular formula C13H18F3N3O3S and a molecular weight of 353.37 g/mol. Its IUPAC name is [1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl] methanesulfonate
PubChem CID87373507
Molecular FormulaC13H18F3N3O3S
Molecular Weight353.37 g/mol
Exact Mass353.10
IUPAC Name[1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCN(c2ncc(CCC(F)(F)F)cn2)CC1
InChIInChI=1S/C13H18F3N3O3S/c1-23(20,21)22-11-3-6-19(7-4-11)12-17-8-10(9-18-12)2-5-13(14,15)16/h8-9,11H,2-7H2,1H3
InChIKeyFEARFKNVMCABPU-UHFFFAOYSA-N
XLogP1.92
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl] methanesulfonate?
The IUPAC name of [1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl] methanesulfonate (CID 87373507) is [1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl] methanesulfonate.
What is the SMILES notation for [1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl] methanesulfonate?
The canonical SMILES for [1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl] methanesulfonate is CS(=O)(=O)OC1CCN(c2ncc(CCC(F)(F)F)cn2)CC1.
What is the InChIKey of [1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl] methanesulfonate?
The InChIKey is FEARFKNVMCABPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3S/c1-23(20,21)22-11-3-6-19(7-4-11)12-17-8-10(9-18-12)2-5-13(14,15)16/h8-9,11H,2-7H2,1H3.
What are the key properties of [1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl] methanesulfonate?
[1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl] methanesulfonate has a molecular weight of 353.37 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl] methanesulfonate is sourced from PubChem (CID 87373507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).