(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone

C21H22F4N4O3S — CID 118013306

IUPAC(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C(F)(F)F)nc2)CC1c1ccc(F)cc1
InChIInChI=1S/C21H22F4N4O3S/c22-16-3-1-14(2-4-16)18-13-28(17-11-26-20(27-12-17)21(23,24)25)7-8-29(18)19(30)15-5-9-33(31,32)10-6-15/h1-4,11-12,15,18H,5-10,13H2
InChIKeyBEXPPZNIUKGOJV-UHFFFAOYSA-N
MW486.49 g/mol
LogP2.85
Rot. Bonds3

About (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone

(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone (PubChem CID 118013306) has the molecular formula C21H22F4N4O3S and a molecular weight of 486.49 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone
PubChem CID118013306
Molecular FormulaC21H22F4N4O3S
Molecular Weight486.49 g/mol
Exact Mass486.13
IUPAC Name(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C(F)(F)F)nc2)CC1c1ccc(F)cc1
InChIInChI=1S/C21H22F4N4O3S/c22-16-3-1-14(2-4-16)18-13-28(17-11-26-20(27-12-17)21(23,24)25)7-8-29(18)19(30)15-5-9-33(31,32)10-6-15/h1-4,11-12,15,18H,5-10,13H2
InChIKeyBEXPPZNIUKGOJV-UHFFFAOYSA-N
XLogP2.85
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone (CID 118013306) is (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C(F)(F)F)nc2)CC1c1ccc(F)cc1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone?
The InChIKey is BEXPPZNIUKGOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N4O3S/c22-16-3-1-14(2-4-16)18-13-28(17-11-26-20(27-12-17)21(23,24)25)7-8-29(18)19(30)15-5-9-33(31,32)10-6-15/h1-4,11-12,15,18H,5-10,13H2.
What are the key properties of (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone has a molecular weight of 486.49 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 118013306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).