(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methanone

C20H16BrF3N4O2S2 — CID 78427625

IUPAC(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1[nH]nc2c1CSc1sc(Br)cc1-2)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H16BrF3N4O2S2/c21-15-9-13-16-14(10-31-19(13)32-15)17(26-25-16)18(29)28-7-5-27(6-8-28)11-1-3-12(4-2-11)30-20(22,23)24/h1-4,9H,5-8,10H2,(H,25,26)
InChIKeyAPVBGTLCSZVRES-UHFFFAOYSA-N
MW545.41 g/mol
LogP5.37
Rot. Bonds3

About (11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methanone

(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methanone (PubChem CID 78427625) has the molecular formula C20H16BrF3N4O2S2 and a molecular weight of 545.41 g/mol. Its IUPAC name is (11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methanone
PubChem CID78427625
Molecular FormulaC20H16BrF3N4O2S2
Molecular Weight545.41 g/mol
Exact Mass543.99
IUPAC Name(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1[nH]nc2c1CSc1sc(Br)cc1-2)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H16BrF3N4O2S2/c21-15-9-13-16-14(10-31-19(13)32-15)17(26-25-16)18(29)28-7-5-27(6-8-28)11-1-3-12(4-2-11)30-20(22,23)24/h1-4,9H,5-8,10H2,(H,25,26)
InChIKeyAPVBGTLCSZVRES-UHFFFAOYSA-N
XLogP5.37
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.41
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methanone (CID 78427625) is (11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methanone is O=C(c1[nH]nc2c1CSc1sc(Br)cc1-2)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of (11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methanone?
The InChIKey is APVBGTLCSZVRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N4O2S2/c21-15-9-13-16-14(10-31-19(13)32-15)17(26-25-16)18(29)28-7-5-27(6-8-28)11-1-3-12(4-2-11)30-20(22,23)24/h1-4,9H,5-8,10H2,(H,25,26).
What are the key properties of (11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methanone?
(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methanone has a molecular weight of 545.41 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 78427625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).