3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]thiolane 1,1-dioxide

C14H18F3N3O2S — CID 75384901

IUPAC3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1
InChIInChI=1S/C14H18F3N3O2S/c15-14(16,17)11-1-3-18-13(9-11)20-6-4-19(5-7-20)12-2-8-23(21,22)10-12/h1,3,9,12H,2,4-8,10H2
InChIKeyQUFYISAQHKUJGO-UHFFFAOYSA-N
MW349.38 g/mol
LogP1.41
Rot. Bonds2

About 3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]thiolane 1,1-dioxide

3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 75384901) has the molecular formula C14H18F3N3O2S and a molecular weight of 349.38 g/mol. Its IUPAC name is 3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]thiolane 1,1-dioxide
PubChem CID75384901
Molecular FormulaC14H18F3N3O2S
Molecular Weight349.38 g/mol
Exact Mass349.11
IUPAC Name3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1
InChIInChI=1S/C14H18F3N3O2S/c15-14(16,17)11-1-3-18-13(9-11)20-6-4-19(5-7-20)12-2-8-23(21,22)10-12/h1,3,9,12H,2,4-8,10H2
InChIKeyQUFYISAQHKUJGO-UHFFFAOYSA-N
XLogP1.41
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]thiolane 1,1-dioxide (CID 75384901) is 3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1.
What is the InChIKey of 3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is QUFYISAQHKUJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2S/c15-14(16,17)11-1-3-18-13(9-11)20-6-4-19(5-7-20)12-2-8-23(21,22)10-12/h1,3,9,12H,2,4-8,10H2.
What are the key properties of 3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]thiolane 1,1-dioxide?
3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 349.38 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 75384901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).