(4-methylsulfonylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone

C11H18F3N3O3S — CID 63708778

IUPAC(4-methylsulfonylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
SMILESCS(=O)(=O)N1CCN(C(=O)C2(C(F)(F)F)CCNC2)CC1
InChIInChI=1S/C11H18F3N3O3S/c1-21(19,20)17-6-4-16(5-7-17)9(18)10(11(12,13)14)2-3-15-8-10/h15H,2-8H2,1H3
InChIKeyLFECSPXMQKIPMD-UHFFFAOYSA-N
MW329.34 g/mol
LogP-0.37
Rot. Bonds2

About (4-methylsulfonylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone

(4-methylsulfonylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone (PubChem CID 63708778) has the molecular formula C11H18F3N3O3S and a molecular weight of 329.34 g/mol. Its IUPAC name is (4-methylsulfonylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(4-methylsulfonylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
PubChem CID63708778
Molecular FormulaC11H18F3N3O3S
Molecular Weight329.34 g/mol
Exact Mass329.10
IUPAC Name(4-methylsulfonylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
SMILESCS(=O)(=O)N1CCN(C(=O)C2(C(F)(F)F)CCNC2)CC1
InChIInChI=1S/C11H18F3N3O3S/c1-21(19,20)17-6-4-16(5-7-17)9(18)10(11(12,13)14)2-3-15-8-10/h15H,2-8H2,1H3
InChIKeyLFECSPXMQKIPMD-UHFFFAOYSA-N
XLogP-0.37
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
The IUPAC name of (4-methylsulfonylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone (CID 63708778) is (4-methylsulfonylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for (4-methylsulfonylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for (4-methylsulfonylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone is CS(=O)(=O)N1CCN(C(=O)C2(C(F)(F)F)CCNC2)CC1.
What is the InChIKey of (4-methylsulfonylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
The InChIKey is LFECSPXMQKIPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O3S/c1-21(19,20)17-6-4-16(5-7-17)9(18)10(11(12,13)14)2-3-15-8-10/h15H,2-8H2,1H3.
What are the key properties of (4-methylsulfonylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
(4-methylsulfonylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone has a molecular weight of 329.34 g/mol, XLogP of -0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 63708778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).