[4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C20H15F3N4O2S2 — CID 46423195

IUPAC[4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2cc3c(nc4sccn43)s2)CC1
InChIInChI=1S/C20H15F3N4O2S2/c21-20(22,23)13-3-1-12(2-4-13)17(28)25-5-7-26(8-6-25)18(29)15-11-14-16(31-15)24-19-27(14)9-10-30-19/h1-4,9-11H,5-8H2
InChIKeyJWSUKAMVIQVKQV-UHFFFAOYSA-N
MW464.49 g/mol
LogP4.23
Rot. Bonds2

About [4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 46423195) has the molecular formula C20H15F3N4O2S2 and a molecular weight of 464.49 g/mol. Its IUPAC name is [4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID46423195
Molecular FormulaC20H15F3N4O2S2
Molecular Weight464.49 g/mol
Exact Mass464.06
IUPAC Name[4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2cc3c(nc4sccn43)s2)CC1
InChIInChI=1S/C20H15F3N4O2S2/c21-20(22,23)13-3-1-12(2-4-13)17(28)25-5-7-26(8-6-25)18(29)15-11-14-16(31-15)24-19-27(14)9-10-30-19/h1-4,9-11H,5-8H2
InChIKeyJWSUKAMVIQVKQV-UHFFFAOYSA-N
XLogP4.23
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 51185838
[1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 17463309
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029603
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl)methanone
CID 30582347
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate
CID 7063408
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752
ethyl 1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-3-carboxylate
CID 51185674
[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108534348
thiomorpholin-4-yl-[4-(trifluoromethyl)phenyl]methanone
CID 146080386
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671
N-cyclopentyloxy-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 83190261
N-(pyridin-4-ylmethyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 17408123

Frequently Asked Questions

What is the IUPAC name of [4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 46423195) is [4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2cc3c(nc4sccn43)s2)CC1.
What is the InChIKey of [4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is JWSUKAMVIQVKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2S2/c21-20(22,23)13-3-1-12(2-4-13)17(28)25-5-7-26(8-6-25)18(29)15-11-14-16(31-15)24-19-27(14)9-10-30-19/h1-4,9-11H,5-8H2.
What are the key properties of [4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 464.49 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 46423195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).