6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

C21H19F3N2O3S — CID 68529914

IUPAC6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESO=C1CC2Cc3c(C4CC4)cccc3C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H19F3N2O3S/c22-21(23,24)20-7-6-15(11-25-20)30(28,29)26-13-8-14(27)10-19(26)17-3-1-2-16(12-4-5-12)18(17)9-13/h1-3,6-7,11-13,19H,4-5,8-10H2
InChIKeyAHFBPHODVZNSKY-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.00
Rot. Bonds3

About 6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 68529914) has the molecular formula C21H19F3N2O3S and a molecular weight of 436.46 g/mol. Its IUPAC name is 6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

Molecular Properties

Compound Name6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
PubChem CID68529914
Molecular FormulaC21H19F3N2O3S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC Name6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESO=C1CC2Cc3c(C4CC4)cccc3C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H19F3N2O3S/c22-21(23,24)20-7-6-15(11-25-20)30(28,29)26-13-8-14(27)10-19(26)17-3-1-2-16(12-4-5-12)18(17)9-13/h1-3,6-7,11-13,19H,4-5,8-10H2
InChIKeyAHFBPHODVZNSKY-UHFFFAOYSA-N
XLogP4.00
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The IUPAC name of 6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 68529914) is 6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.
What is the SMILES notation for 6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The canonical SMILES for 6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is O=C1CC2Cc3c(C4CC4)cccc3C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The InChIKey is AHFBPHODVZNSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3S/c22-21(23,24)20-7-6-15(11-25-20)30(28,29)26-13-8-14(27)10-19(26)17-3-1-2-16(12-4-5-12)18(17)9-13/h1-3,6-7,11-13,19H,4-5,8-10H2.
What are the key properties of 6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one has a molecular weight of 436.46 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is sourced from PubChem (CID 68529914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).