1-(piperidin-3-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine

C12H22F3N3O2S — CID 62970568

IUPAC1-(piperidin-3-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine
SMILESO=S(=O)(CC1CCCNC1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O2S/c13-12(14,15)10-17-4-6-18(7-5-17)21(19,20)9-11-2-1-3-16-8-11/h11,16H,1-10H2
InChIKeyVWNGNDWLMGHVCN-UHFFFAOYSA-N
MW329.39 g/mol
LogP0.50
Rot. Bonds4

About 1-(piperidin-3-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine

1-(piperidin-3-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine (PubChem CID 62970568) has the molecular formula C12H22F3N3O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is 1-(piperidin-3-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine.

Molecular Properties

Compound Name1-(piperidin-3-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine
PubChem CID62970568
Molecular FormulaC12H22F3N3O2S
Molecular Weight329.39 g/mol
Exact Mass329.14
IUPAC Name1-(piperidin-3-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine
SMILESO=S(=O)(CC1CCCNC1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O2S/c13-12(14,15)10-17-4-6-18(7-5-17)21(19,20)9-11-2-1-3-16-8-11/h11,16H,1-10H2
InChIKeyVWNGNDWLMGHVCN-UHFFFAOYSA-N
XLogP0.50
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(piperidin-3-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine?
The IUPAC name of 1-(piperidin-3-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine (CID 62970568) is 1-(piperidin-3-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine.
What is the SMILES notation for 1-(piperidin-3-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine?
The canonical SMILES for 1-(piperidin-3-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine is O=S(=O)(CC1CCCNC1)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-(piperidin-3-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine?
The InChIKey is VWNGNDWLMGHVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2S/c13-12(14,15)10-17-4-6-18(7-5-17)21(19,20)9-11-2-1-3-16-8-11/h11,16H,1-10H2.
What are the key properties of 1-(piperidin-3-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine?
1-(piperidin-3-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine has a molecular weight of 329.39 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(piperidin-3-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine is sourced from PubChem (CID 62970568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).