1-[[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine

C17H24F3N3O3S — CID 170144124

IUPAC1-[[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine
SMILESCCc1nc(C(F)(F)F)ccc1S(=O)(=O)N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C17H24F3N3O3S/c1-2-14-15(3-4-16(21-14)17(18,19)20)27(24,25)23-9-7-22(8-10-23)13-5-11-26-12-6-13/h3-4,13H,2,5-12H2,1H3
InChIKeyBFTGFRCIUHOAMF-UHFFFAOYSA-N
MW407.46 g/mol
LogP2.15
Rot. Bonds4

About 1-[[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine

1-[[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine (PubChem CID 170144124) has the molecular formula C17H24F3N3O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 1-[[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine.

Molecular Properties

Compound Name1-[[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine
PubChem CID170144124
Molecular FormulaC17H24F3N3O3S
Molecular Weight407.46 g/mol
Exact Mass407.15
IUPAC Name1-[[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine
SMILESCCc1nc(C(F)(F)F)ccc1S(=O)(=O)N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C17H24F3N3O3S/c1-2-14-15(3-4-16(21-14)17(18,19)20)27(24,25)23-9-7-22(8-10-23)13-5-11-26-12-6-13/h3-4,13H,2,5-12H2,1H3
InChIKeyBFTGFRCIUHOAMF-UHFFFAOYSA-N
XLogP2.15
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine?
The IUPAC name of 1-[[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine (CID 170144124) is 1-[[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine.
What is the SMILES notation for 1-[[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine?
The canonical SMILES for 1-[[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine is CCc1nc(C(F)(F)F)ccc1S(=O)(=O)N1CCN(C2CCOCC2)CC1.
What is the InChIKey of 1-[[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine?
The InChIKey is BFTGFRCIUHOAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O3S/c1-2-14-15(3-4-16(21-14)17(18,19)20)27(24,25)23-9-7-22(8-10-23)13-5-11-26-12-6-13/h3-4,13H,2,5-12H2,1H3.
What are the key properties of 1-[[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine?
1-[[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine has a molecular weight of 407.46 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine is sourced from PubChem (CID 170144124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).