10-(4-fluorophenyl)-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

C21H18F4N4O2S — CID 56682694

IUPAC10-(4-fluorophenyl)-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3C1CC(c1ccc(F)cc1)C2
InChIInChI=1S/C21H18F4N4O2S/c22-14-3-1-12(2-4-14)13-7-15-9-18-17(11-27-28-18)19(8-13)29(15)32(30,31)16-5-6-20(26-10-16)21(23,24)25/h1-6,10-11,13,15,19H,7-9H2,(H,27,28)
InChIKeyTXILJKJKOYLCFT-UHFFFAOYSA-N
MW466.46 g/mol
LogP4.20
Rot. Bonds3

About 10-(4-fluorophenyl)-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

10-(4-fluorophenyl)-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (PubChem CID 56682694) has the molecular formula C21H18F4N4O2S and a molecular weight of 466.46 g/mol. Its IUPAC name is 10-(4-fluorophenyl)-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.

Molecular Properties

Compound Name10-(4-fluorophenyl)-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
PubChem CID56682694
Molecular FormulaC21H18F4N4O2S
Molecular Weight466.46 g/mol
Exact Mass466.11
IUPAC Name10-(4-fluorophenyl)-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3C1CC(c1ccc(F)cc1)C2
InChIInChI=1S/C21H18F4N4O2S/c22-14-3-1-12(2-4-14)13-7-15-9-18-17(11-27-28-18)19(8-13)29(15)32(30,31)16-5-6-20(26-10-16)21(23,24)25/h1-6,10-11,13,15,19H,7-9H2,(H,27,28)
InChIKeyTXILJKJKOYLCFT-UHFFFAOYSA-N
XLogP4.20
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-(4-fluorophenyl)-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The IUPAC name of 10-(4-fluorophenyl)-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (CID 56682694) is 10-(4-fluorophenyl)-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.
What is the SMILES notation for 10-(4-fluorophenyl)-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The canonical SMILES for 10-(4-fluorophenyl)-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3C1CC(c1ccc(F)cc1)C2.
What is the InChIKey of 10-(4-fluorophenyl)-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The InChIKey is TXILJKJKOYLCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O2S/c22-14-3-1-12(2-4-14)13-7-15-9-18-17(11-27-28-18)19(8-13)29(15)32(30,31)16-5-6-20(26-10-16)21(23,24)25/h1-6,10-11,13,15,19H,7-9H2,(H,27,28).
What are the key properties of 10-(4-fluorophenyl)-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
10-(4-fluorophenyl)-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene has a molecular weight of 466.46 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-fluorophenyl)-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is sourced from PubChem (CID 56682694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).