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

C13H18F3N3O3S — CID 87398008

IUPAC[1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonic acid
SMILESO=S(=O)(O)CC1CCN(c2ncc(CCC(F)(F)F)cn2)CC1
InChIInChI=1S/C13H18F3N3O3S/c14-13(15,16)4-1-11-7-17-12(18-8-11)19-5-2-10(3-6-19)9-23(20,21)22/h7-8,10H,1-6,9H2,(H,20,21,22)
InChIKeyFOGWSZBJFAJXJQ-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.08
Rot. Bonds5

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

[1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonic acid (PubChem CID 87398008) 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]methanesulfonic acid.

Molecular Properties

Compound Name[1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonic acid
PubChem CID87398008
Molecular FormulaC13H18F3N3O3S
Molecular Weight353.37 g/mol
Exact Mass353.10
IUPAC Name[1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonic acid
SMILESO=S(=O)(O)CC1CCN(c2ncc(CCC(F)(F)F)cn2)CC1
InChIInChI=1S/C13H18F3N3O3S/c14-13(15,16)4-1-11-7-17-12(18-8-11)19-5-2-10(3-6-19)9-23(20,21)22/h7-8,10H,1-6,9H2,(H,20,21,22)
InChIKeyFOGWSZBJFAJXJQ-UHFFFAOYSA-N
XLogP2.08
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(Methylsulfonyl)piperazino]-5-propylpyrimidine
CID 2812707
US20240400579, Example 215A
CID 168907409
US20240400579, Example 145A
CID 168907450
US20240400579, Example 215B
CID 168907466
US20240400579, Example 145B
CID 168907494
[1-[5-(3,3,3-Trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl] methanesulfonate
CID 87373507
[1-[5-(3,3,3-Trifluoropropyl)pyrimidin-2-yl]piperidin-2-yl] methanesulfonate
CID 87389742
2-Piperidin-1-yl-5-(3,3,3-trifluoropropyl)pyrimidine
CID 123411331
[5-(Trifluoromethyl)pyrimidin-2-yl] piperidin-4-ylmethanesulfonate
CID 151654020
[1-[5-(Trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonic acid
CID 153944736
[1-[5-(Trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonyl chloride
CID 168150320
Methyl [1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonate
CID 168150391

Frequently Asked Questions

What is the IUPAC name of [1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonic acid?
The IUPAC name of [1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonic acid (CID 87398008) is [1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonic acid.
What is the SMILES notation for [1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonic acid?
The canonical SMILES for [1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonic acid is O=S(=O)(O)CC1CCN(c2ncc(CCC(F)(F)F)cn2)CC1.
What is the InChIKey of [1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonic acid?
The InChIKey is FOGWSZBJFAJXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3S/c14-13(15,16)4-1-11-7-17-12(18-8-11)19-5-2-10(3-6-19)9-23(20,21)22/h7-8,10H,1-6,9H2,(H,20,21,22).
What are the key properties of [1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonic acid?
[1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonic acid has a molecular weight of 353.37 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonic acid is sourced from PubChem (CID 87398008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).