[5-(trifluoromethyl)pyrimidin-2-yl] piperidin-4-ylmethanesulfonate

C11H14F3N3O3S — CID 151654020

IUPAC[5-(trifluoromethyl)pyrimidin-2-yl] piperidin-4-ylmethanesulfonate
SMILESO=S(=O)(CC1CCNCC1)Oc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C11H14F3N3O3S/c12-11(13,14)9-5-16-10(17-6-9)20-21(18,19)7-8-1-3-15-4-2-8/h5-6,8,15H,1-4,7H2
InChIKeyQVCKDHBATTXYRY-UHFFFAOYSA-N
MW325.31 g/mol
LogP1.20
Rot. Bonds4

About [5-(trifluoromethyl)pyrimidin-2-yl] piperidin-4-ylmethanesulfonate

[5-(trifluoromethyl)pyrimidin-2-yl] piperidin-4-ylmethanesulfonate (PubChem CID 151654020) has the molecular formula C11H14F3N3O3S and a molecular weight of 325.31 g/mol. Its IUPAC name is [5-(trifluoromethyl)pyrimidin-2-yl] piperidin-4-ylmethanesulfonate.

Molecular Properties

Compound Name[5-(trifluoromethyl)pyrimidin-2-yl] piperidin-4-ylmethanesulfonate
PubChem CID151654020
Molecular FormulaC11H14F3N3O3S
Molecular Weight325.31 g/mol
Exact Mass325.07
IUPAC Name[5-(trifluoromethyl)pyrimidin-2-yl] piperidin-4-ylmethanesulfonate
SMILESO=S(=O)(CC1CCNCC1)Oc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C11H14F3N3O3S/c12-11(13,14)9-5-16-10(17-6-9)20-21(18,19)7-8-1-3-15-4-2-8/h5-6,8,15H,1-4,7H2
InChIKeyQVCKDHBATTXYRY-UHFFFAOYSA-N
XLogP1.20
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
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 [5-(trifluoromethyl)pyrimidin-2-yl] piperidin-4-ylmethanesulfonate?
The IUPAC name of [5-(trifluoromethyl)pyrimidin-2-yl] piperidin-4-ylmethanesulfonate (CID 151654020) is [5-(trifluoromethyl)pyrimidin-2-yl] piperidin-4-ylmethanesulfonate.
What is the SMILES notation for [5-(trifluoromethyl)pyrimidin-2-yl] piperidin-4-ylmethanesulfonate?
The canonical SMILES for [5-(trifluoromethyl)pyrimidin-2-yl] piperidin-4-ylmethanesulfonate is O=S(=O)(CC1CCNCC1)Oc1ncc(C(F)(F)F)cn1.
What is the InChIKey of [5-(trifluoromethyl)pyrimidin-2-yl] piperidin-4-ylmethanesulfonate?
The InChIKey is QVCKDHBATTXYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3S/c12-11(13,14)9-5-16-10(17-6-9)20-21(18,19)7-8-1-3-15-4-2-8/h5-6,8,15H,1-4,7H2.
What are the key properties of [5-(trifluoromethyl)pyrimidin-2-yl] piperidin-4-ylmethanesulfonate?
[5-(trifluoromethyl)pyrimidin-2-yl] piperidin-4-ylmethanesulfonate has a molecular weight of 325.31 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)pyrimidin-2-yl] piperidin-4-ylmethanesulfonate is sourced from PubChem (CID 151654020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).