(1,1-dioxothian-4-yl)-[2-phenyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C23H25F3N2O3S — CID 118013352

IUPAC(1,1-dioxothian-4-yl)-[2-phenyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1c1ccccc1
InChIInChI=1S/C23H25F3N2O3S/c24-23(25,26)19-6-8-20(9-7-19)27-12-13-28(21(16-27)17-4-2-1-3-5-17)22(29)18-10-14-32(30,31)15-11-18/h1-9,18,21H,10-16H2
InChIKeyMAHLSEWOQSXXNT-UHFFFAOYSA-N
MW466.53 g/mol
LogP3.92
Rot. Bonds3

About (1,1-dioxothian-4-yl)-[2-phenyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

(1,1-dioxothian-4-yl)-[2-phenyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 118013352) has the molecular formula C23H25F3N2O3S and a molecular weight of 466.53 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[2-phenyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[2-phenyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID118013352
Molecular FormulaC23H25F3N2O3S
Molecular Weight466.53 g/mol
Exact Mass466.15
IUPAC Name(1,1-dioxothian-4-yl)-[2-phenyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1c1ccccc1
InChIInChI=1S/C23H25F3N2O3S/c24-23(25,26)19-6-8-20(9-7-19)27-12-13-28(21(16-27)17-4-2-1-3-5-17)22(29)18-10-14-32(30,31)15-11-18/h1-9,18,21H,10-16H2
InChIKeyMAHLSEWOQSXXNT-UHFFFAOYSA-N
XLogP3.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[2-phenyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[2-phenyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 118013352) is (1,1-dioxothian-4-yl)-[2-phenyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[2-phenyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[2-phenyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1c1ccccc1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[2-phenyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is MAHLSEWOQSXXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O3S/c24-23(25,26)19-6-8-20(9-7-19)27-12-13-28(21(16-27)17-4-2-1-3-5-17)22(29)18-10-14-32(30,31)15-11-18/h1-9,18,21H,10-16H2.
What are the key properties of (1,1-dioxothian-4-yl)-[2-phenyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[2-phenyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 466.53 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-[2-phenyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 118013352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).