1-methylsulfonyl-4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine

C18H20F3N3O2S — CID 56675898

IUPAC1-methylsulfonyl-4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCS(=O)(=O)N1CCN(C(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIInChI=1S/C18H20F3N3O2S/c1-27(25,26)24-11-9-23(10-12-24)17(15-3-2-8-22-13-15)14-4-6-16(7-5-14)18(19,20)21/h2-8,13,17H,9-12H2,1H3
InChIKeyUGBIIEXMKKUYJV-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.77
Rot. Bonds4

About 1-methylsulfonyl-4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine

1-methylsulfonyl-4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 56675898) has the molecular formula C18H20F3N3O2S and a molecular weight of 399.44 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-methylsulfonyl-4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID56675898
Molecular FormulaC18H20F3N3O2S
Molecular Weight399.44 g/mol
Exact Mass399.12
IUPAC Name1-methylsulfonyl-4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCS(=O)(=O)N1CCN(C(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIInChI=1S/C18H20F3N3O2S/c1-27(25,26)24-11-9-23(10-12-24)17(15-3-2-8-22-13-15)14-4-6-16(7-5-14)18(19,20)21/h2-8,13,17H,9-12H2,1H3
InChIKeyUGBIIEXMKKUYJV-UHFFFAOYSA-N
XLogP2.77
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-methylsulfonyl-4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine (CID 56675898) is 1-methylsulfonyl-4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-methylsulfonyl-4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-methylsulfonyl-4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine is CS(=O)(=O)N1CCN(C(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1.
What is the InChIKey of 1-methylsulfonyl-4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is UGBIIEXMKKUYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2S/c1-27(25,26)24-11-9-23(10-12-24)17(15-3-2-8-22-13-15)14-4-6-16(7-5-14)18(19,20)21/h2-8,13,17H,9-12H2,1H3.
What are the key properties of 1-methylsulfonyl-4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine?
1-methylsulfonyl-4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 399.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 56675898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).