(1,1-dioxothian-4-yl)-[2-[3-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

C22H22F6N4O3S — CID 118016891

IUPAC(1,1-dioxothian-4-yl)-[2-[3-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F6N4O3S/c23-21(24,25)16-3-1-2-15(10-16)18-13-31(20-29-11-17(12-30-20)22(26,27)28)6-7-32(18)19(33)14-4-8-36(34,35)9-5-14/h1-3,10-12,14,18H,4-9,13H2
InChIKeyPASZPMUUIXBURL-UHFFFAOYSA-N
MW536.50 g/mol
LogP3.73
Rot. Bonds3

About (1,1-dioxothian-4-yl)-[2-[3-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

(1,1-dioxothian-4-yl)-[2-[3-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 118016891) has the molecular formula C22H22F6N4O3S and a molecular weight of 536.50 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[2-[3-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[2-[3-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID118016891
Molecular FormulaC22H22F6N4O3S
Molecular Weight536.50 g/mol
Exact Mass536.13
IUPAC Name(1,1-dioxothian-4-yl)-[2-[3-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F6N4O3S/c23-21(24,25)16-3-1-2-15(10-16)18-13-31(20-29-11-17(12-30-20)22(26,27)28)6-7-32(18)19(33)14-4-8-36(34,35)9-5-14/h1-3,10-12,14,18H,4-9,13H2
InChIKeyPASZPMUUIXBURL-UHFFFAOYSA-N
XLogP3.73
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.50
LogP ≤ 53.73
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-[3-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[2-[3-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 118016891) is (1,1-dioxothian-4-yl)-[2-[3-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[2-[3-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[2-[3-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[2-[3-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is PASZPMUUIXBURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N4O3S/c23-21(24,25)16-3-1-2-15(10-16)18-13-31(20-29-11-17(12-30-20)22(26,27)28)6-7-32(18)19(33)14-4-8-36(34,35)9-5-14/h1-3,10-12,14,18H,4-9,13H2.
What are the key properties of (1,1-dioxothian-4-yl)-[2-[3-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[2-[3-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 536.50 g/mol, XLogP of 3.73, 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-[3-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 118016891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).