1-(4-methylpiperazin-1-yl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]sulfanylethanone

C20H21F3N2OS — CID 71592572

IUPAC1-(4-methylpiperazin-1-yl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]sulfanylethanone
SMILESCN1CCN(C(=O)CSc2cc(-c3ccccc3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H21F3N2OS/c1-24-7-9-25(10-8-24)19(26)14-27-18-12-16(15-5-3-2-4-6-15)11-17(13-18)20(21,22)23/h2-6,11-13H,7-10,14H2,1H3
InChIKeyYUCTVDUIWASZCE-UHFFFAOYSA-N
MW394.46 g/mol
LogP4.24
Rot. Bonds4

About 1-(4-methylpiperazin-1-yl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]sulfanylethanone

1-(4-methylpiperazin-1-yl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]sulfanylethanone (PubChem CID 71592572) has the molecular formula C20H21F3N2OS and a molecular weight of 394.46 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]sulfanylethanone
PubChem CID71592572
Molecular FormulaC20H21F3N2OS
Molecular Weight394.46 g/mol
Exact Mass394.13
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]sulfanylethanone
SMILESCN1CCN(C(=O)CSc2cc(-c3ccccc3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H21F3N2OS/c1-24-7-9-25(10-8-24)19(26)14-27-18-12-16(15-5-3-2-4-6-15)11-17(13-18)20(21,22)23/h2-6,11-13H,7-10,14H2,1H3
InChIKeyYUCTVDUIWASZCE-UHFFFAOYSA-N
XLogP4.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]sulfanylethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]sulfanylethanone (CID 71592572) is 1-(4-methylpiperazin-1-yl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]sulfanylethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]sulfanylethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]sulfanylethanone is CN1CCN(C(=O)CSc2cc(-c3ccccc3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]sulfanylethanone?
The InChIKey is YUCTVDUIWASZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2OS/c1-24-7-9-25(10-8-24)19(26)14-27-18-12-16(15-5-3-2-4-6-15)11-17(13-18)20(21,22)23/h2-6,11-13H,7-10,14H2,1H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]sulfanylethanone?
1-(4-methylpiperazin-1-yl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]sulfanylethanone has a molecular weight of 394.46 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]sulfanylethanone is sourced from PubChem (CID 71592572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).