1-(oxan-4-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine

C16H22F3N3O3S — CID 127805995

IUPAC1-(oxan-4-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)N1CCN(CC2CCOCC2)CC1
InChIInChI=1S/C16H22F3N3O3S/c17-16(18,19)15-2-1-14(11-20-15)26(23,24)22-7-5-21(6-8-22)12-13-3-9-25-10-4-13/h1-2,11,13H,3-10,12H2
InChIKeyDLVBMPADBRRPGA-UHFFFAOYSA-N
MW393.43 g/mol
LogP1.83
Rot. Bonds4

About 1-(oxan-4-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine

1-(oxan-4-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine (PubChem CID 127805995) has the molecular formula C16H22F3N3O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is 1-(oxan-4-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine.

Molecular Properties

Compound Name1-(oxan-4-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine
PubChem CID127805995
Molecular FormulaC16H22F3N3O3S
Molecular Weight393.43 g/mol
Exact Mass393.13
IUPAC Name1-(oxan-4-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)N1CCN(CC2CCOCC2)CC1
InChIInChI=1S/C16H22F3N3O3S/c17-16(18,19)15-2-1-14(11-20-15)26(23,24)22-7-5-21(6-8-22)12-13-3-9-25-10-4-13/h1-2,11,13H,3-10,12H2
InChIKeyDLVBMPADBRRPGA-UHFFFAOYSA-N
XLogP1.83
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine?
The IUPAC name of 1-(oxan-4-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine (CID 127805995) is 1-(oxan-4-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine.
What is the SMILES notation for 1-(oxan-4-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine?
The canonical SMILES for 1-(oxan-4-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine is O=S(=O)(c1ccc(C(F)(F)F)nc1)N1CCN(CC2CCOCC2)CC1.
What is the InChIKey of 1-(oxan-4-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine?
The InChIKey is DLVBMPADBRRPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3S/c17-16(18,19)15-2-1-14(11-20-15)26(23,24)22-7-5-21(6-8-22)12-13-3-9-25-10-4-13/h1-2,11,13H,3-10,12H2.
What are the key properties of 1-(oxan-4-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine?
1-(oxan-4-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine has a molecular weight of 393.43 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine is sourced from PubChem (CID 127805995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).